(2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide

C185H374N62O30 — CID 88869320

About (2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide

(2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide (PubChem CID 88869320) has the molecular formula C185H374N62O30 and a molecular weight of 3947.43 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide
• PubChem CID: 88869320
• Molecular Formula: C185H374N62O30
• Molecular Weight: 3947.43 g/mol
• Exact Mass: 3944.96
• IUPAC Name: (2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide
• SMILES: NCCCCC(N)C(=O)NCCCCC(NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)NCCCCCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN
• InChI: InChI=1S/C185H374N62O30/c186-94-32-2-64-126(202)156(248)218-112-50-18-80-142(234-164(256)134(210)72-10-40-102-194)172(264)228-120-58-22-86-148(242-180(272)150(238-168(260)138(214)76-14-44-106-198)88-26-54-116-222-160(252)130(206)68-6-36-98-190)178(270)232-122-60-24-84-146(244-184(276)154(246-182(274)152(240-170(262)140(216)78-16-46-108-200)90-28-56-118-224-162(254)132(208)70-8-38-100-192)92-30-62-124-230-174(266)144(236-166(258)136(212)74-12-42-104-196)82-20-52-114-220-158(250)128(204)66-4-34-96-188)176(268)226-110-48-1-49-111-227-177(269)147(245-185(277)155(247-183(275)153(241-171(263)141(217)79-17-47-109-201)91-29-57-119-225-163(255)133(209)71-9-39-101-193)93-31-63-125-231-175(267)145(237-167(259)137(213)75-13-43-105-197)83-21-53-115-221-159(251)129(205)67-5-35-97-189)85-25-61-123-233-179(271)149(243-181(273)151(239-169(261)139(215)77-15-45-107-199)89-27-55-117-223-161(253)131(207)69-7-37-99-191)87-23-59-121-229-173(265)143(235-165(257)135(211)73-11-41-103-195)81-19-51-113-219-157(249)127(203)65-3-33-95-187/h126-155H,1-125,186-217H2,(H,218,248)(H,219,249)(H,220,250)(H,221,251)(H,222,252)(H,223,253)(H,224,254)(H,225,255)(H,226,268)(H,227,269)(H,228,264)(H,229,265)(H,230,266)(H,231,267)(H,232,270)(H,233,271)(H,234,256)(H,235,257)(H,236,258)(H,237,259)(H,238,260)(H,239,261)(H,240,262)(H,241,263)(H,242,272)(H,243,273)(H,244,276)(H,245,277)(H,246,274)(H,247,275)/t126-,127-,128-,129-,130-,131-,132-,133?,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153?,154-,155-/m0/s1
• InChIKey: HQICZANTCVGMKD-UFJQDQOSSA-N
• XLogP: -11.51
• TPSA: 1705.64 Ų
• H-Bond Donors: 62
• H-Bond Acceptors: 62
• Rotatable Bonds: 184
• Heavy Atoms: 277
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3947.43
LogP ≤ 5	-11.51
H-Bond Donors ≤ 5	62
H-Bond Acceptors ≤ 10	62

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide (CID 88869320) is (2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide.

What is the SMILES notation for (2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide?

The canonical SMILES for (2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide is NCCCCC(N)C(=O)NCCCCC(NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)NCCCCCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN.

What is the InChIKey of (2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide?

The InChIKey is HQICZANTCVGMKD-UFJQDQOSSA-N. The full InChI is InChI=1S/C185H374N62O30/c186-94-32-2-64-126(202)156(248)218-112-50-18-80-142(234-164(256)134(210)72-10-40-102-194)172(264)228-120-58-22-86-148(242-180(272)150(238-168(260)138(214)76-14-44-106-198)88-26-54-116-222-160(252)130(206)68-6-36-98-190)178(270)232-122-60-24-84-146(244-184(276)154(246-182(274)152(240-170(262)140(216)78-16-46-108-200)90-28-56-118-224-162(254)132(208)70-8-38-100-192)92-30-62-124-230-174(266)144(236-166(258)136(212)74-12-42-104-196)82-20-52-114-220-158(250)128(204)66-4-34-96-188)176(268)226-110-48-1-49-111-227-177(269)147(245-185(277)155(247-183(275)153(241-171(263)141(217)79-17-47-109-201)91-29-57-119-225-163(255)133(209)71-9-39-101-193)93-31-63-125-231-175(267)145(237-167(259)137(213)75-13-43-105-197)83-21-53-115-221-159(251)129(205)67-5-35-97-189)85-25-61-123-233-179(271)149(243-181(273)151(239-169(261)139(215)77-15-45-107-199)89-27-55-117-223-161(253)131(207)69-7-37-99-191)87-23-59-121-229-173(265)143(235-165(257)135(211)73-11-41-103-195)81-19-51-113-219-157(249)127(203)65-3-33-95-187/h126-155H,1-125,186-217H2,(H,218,248)(H,219,249)(H,220,250)(H,221,251)(H,222,252)(H,223,253)(H,224,254)(H,225,255)(H,226,268)(H,227,269)(H,228,264)(H,229,265)(H,230,266)(H,231,267)(H,232,270)(H,233,271)(H,234,256)(H,235,257)(H,236,258)(H,237,259)(H,238,260)(H,239,261)(H,240,262)(H,241,263)(H,242,272)(H,243,273)(H,244,276)(H,245,277)(H,246,274)(H,247,275)/t126-,127-,128-,129-,130-,131-,132-,133?,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153?,154-,155-/m0/s1.

What are the key properties of (2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide?

(2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide has a molecular weight of 3947.43 g/mol, XLogP of -11.51, 184 rotatable bonds, 62 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide is sourced from PubChem (CID 88869320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).