(2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C78H150N30O12 — CID 24803208

About (2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 24803208) has the molecular formula C78H150N30O12 and a molecular weight of 1700.26 g/mol. Its IUPAC name is (2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 24803208
• Molecular Formula: C78H150N30O12
• Molecular Weight: 1700.26 g/mol
• Exact Mass: 1699.20
• IUPAC Name: (2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: C[C@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2CC(N)CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2CC(N)CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2CC(N)CCCCN)NC1=O
• InChI: InChI=1S/C78H150N30O12/c1-49-64(109)100-59(26-8-14-38-92-68(113)56(29-17-41-95-77(87)88)104-74(119)62-32-20-44-107(62)47-53(83)23-5-11-35-80)71(116)98-51(3)66(111)102-60(27-9-15-39-93-69(114)57(30-18-42-96-78(89)90)105-75(120)63-33-21-45-108(63)48-54(84)24-6-12-36-81)72(117)99-50(2)65(110)101-58(70(115)97-49)25-7-13-37-91-67(112)55(28-16-40-94-76(85)86)103-73(118)61-31-19-43-106(61)46-52(82)22-4-10-34-79/h49-63H,4-48,79-84H2,1-3H3,(H,91,112)(H,92,113)(H,93,114)(H,97,115)(H,98,116)(H,99,117)(H,100,109)(H,101,110)(H,102,111)(H,103,118)(H,104,119)(H,105,120)(H4,85,86,94)(H4,87,88,95)(H4,89,90,96)/t49-,50-,51-,52?,53?,54?,55-,56+,57+,58+,59+,60+,61-,62+,63+/m1/s1
• InChIKey: HFCRFDHSTWEBQD-POSJUFRPSA-N
• XLogP: -6.79
• TPSA: 708.24 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 24
• Rotatable Bonds: 54
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1700.26
LogP ≤ 5	-6.79
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 24803208) is (2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is C[C@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2CC(N)CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2CC(N)CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2CC(N)CCCCN)NC1=O.

What is the InChIKey of (2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is HFCRFDHSTWEBQD-POSJUFRPSA-N. The full InChI is InChI=1S/C78H150N30O12/c1-49-64(109)100-59(26-8-14-38-92-68(113)56(29-17-41-95-77(87)88)104-74(119)62-32-20-44-107(62)47-53(83)23-5-11-35-80)71(116)98-51(3)66(111)102-60(27-9-15-39-93-69(114)57(30-18-42-96-78(89)90)105-75(120)63-33-21-45-108(63)48-54(84)24-6-12-36-81)72(117)99-50(2)65(110)101-58(70(115)97-49)25-7-13-37-91-67(112)55(28-16-40-94-76(85)86)103-73(118)61-31-19-43-106(61)46-52(82)22-4-10-34-79/h49-63H,4-48,79-84H2,1-3H3,(H,91,112)(H,92,113)(H,93,114)(H,97,115)(H,98,116)(H,99,117)(H,100,109)(H,101,110)(H,102,111)(H,103,118)(H,104,119)(H,105,120)(H4,85,86,94)(H4,87,88,95)(H4,89,90,96)/t49-,50-,51-,52?,53?,54?,55-,56+,57+,58+,59+,60+,61-,62+,63+/m1/s1.

What are the key properties of (2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1700.26 g/mol, XLogP of -6.79, 54 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24803208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).