(2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid

(2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid (PubChem CID 42611643) has the molecular formula C128H201N35O35S and a molecular weight of 2822.29 g/mol. Its IUPAC name is (2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
PubChem CID	42611643
Molecular Formula	C128H201N35O35S
Molecular Weight	2822.29 g/mol
Exact Mass	2820.47
IUPAC Name	(2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
SMILES	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N(CCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)C(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C
InChI	InChI=1S/C128H201N35O35S/c1-75(2)53-92(155-117(180)88(55-79-25-11-9-12-26-79)153-119(182)90(57-81-61-135-73-146-81)151-113(176)83(131)59-98(133)164)125(188)161-42-23-32-95(161)121(184)149-85(29-17-20-36-129)115(178)158-110(77(5)6)123(186)144-65-103(169)140-63-101(167)142-67-108(174)163(41-22-19-31-87(127(190)191)148-107(173)71-198-52-49-195-46-40-139-106(172)70-197-51-48-194-45-39-138-105(171)69-196-50-47-193-44-38-137-100(166)35-16-15-34-97-112-94(72-199-97)157-128(192)160-112)109(175)68-143-102(168)64-141-104(170)66-145-124(187)111(78(7)8)159-116(179)86(30-18-21-37-130)150-122(185)96-33-24-43-162(96)126(189)93(54-76(3)4)156-118(181)89(56-80-27-13-10-14-28-80)154-120(183)91(58-82-62-136-74-147-82)152-114(177)84(132)60-99(134)165/h9-14,25-28,61-62,73-78,83-97,110-112H,15-24,29-60,63-72,129-132H2,1-8H3,(H2,133,164)(H2,134,165)(H,135,146)(H,136,147)(H,137,166)(H,138,171)(H,139,172)(H,140,169)(H,141,170)(H,142,167)(H,143,168)(H,144,186)(H,145,187)(H,148,173)(H,149,184)(H,150,185)(H,151,176)(H,152,177)(H,153,182)(H,154,183)(H,155,180)(H,156,181)(H,158,178)(H,159,179)(H,190,191)(H2,157,160,192)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,110-,111-,112-/m0/s1
InChIKey	VRVOVVVYBOLDED-MNHQQOIKSA-N
XLogP	-9.73
TPSA	1041.43 Å²
H-Bond Donors	31
H-Bond Acceptors	41
Rotatable Bonds	98
Heavy Atoms	199
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2822.29
LogP ≤ 5	-9.73
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid (CID 42611643) is (2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N(CCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)C(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is VRVOVVVYBOLDED-MNHQQOIKSA-N. The full InChI is InChI=1S/C128H201N35O35S/c1-75(2)53-92(155-117(180)88(55-79-25-11-9-12-26-79)153-119(182)90(57-81-61-135-73-146-81)151-113(176)83(131)59-98(133)164)125(188)161-42-23-32-95(161)121(184)149-85(29-17-20-36-129)115(178)158-110(77(5)6)123(186)144-65-103(169)140-63-101(167)142-67-108(174)163(41-22-19-31-87(127(190)191)148-107(173)71-198-52-49-195-46-40-139-106(172)70-197-51-48-194-45-39-138-105(171)69-196-50-47-193-44-38-137-100(166)35-16-15-34-97-112-94(72-199-97)157-128(192)160-112)109(175)68-143-102(168)64-141-104(170)66-145-124(187)111(78(7)8)159-116(179)86(30-18-21-37-130)150-122(185)96-33-24-43-162(96)126(189)93(54-76(3)4)156-118(181)89(56-80-27-13-10-14-28-80)154-120(183)91(58-82-62-136-74-147-82)152-114(177)84(132)60-99(134)165/h9-14,25-28,61-62,73-78,83-97,110-112H,15-24,29-60,63-72,129-132H2,1-8H3,(H2,133,164)(H2,134,165)(H,135,146)(H,136,147)(H,137,166)(H,138,171)(H,139,172)(H,140,169)(H,141,170)(H,142,167)(H,143,168)(H,144,186)(H,145,187)(H,148,173)(H,149,184)(H,150,185)(H,151,176)(H,152,177)(H,153,182)(H,154,183)(H,155,180)(H,156,181)(H,158,178)(H,159,179)(H,190,191)(H2,157,160,192)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,110-,111-,112-/m0/s1.

What are the key properties of (2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid?

Where does this data come from?

All data for (2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 42611643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).