dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate — IUPAC name, SMILES, InChIKey & properties

Name: dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate

dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate (PubChem CID 118725733) has the molecular formula C91H137N21O19S and a molecular weight of 1861.29 g/mol. Its IUPAC name is dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate.

Molecular Properties

Compound Name	dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate
PubChem CID	118725733
Molecular Formula	C91H137N21O19S
Molecular Weight	1861.29 g/mol
Exact Mass	1860.01
IUPAC Name	dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CNC(=O)CO)[C@@H](C)O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CS/C(=C\C(=O)OC)C(=O)OC)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)N(CC(N)=O)CC(=O)NCCCCCCCCCCCCCCCC
InChI	InChI=1S/C91H137N21O19S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-29-44-98-75(118)56-111(55-72(92)115)77(120)43-28-21-30-45-99-82(122)68(49-61-34-22-18-23-35-61)106-84(124)67(42-32-47-101-91(95)96)105-86(126)70(58-132-71(89(129)131-4)52-78(121)130-3)108-83(123)66(41-31-46-100-90(93)94)104-73(116)51-65-40-33-48-112(65)88(128)81(79(62-36-24-19-25-37-62)63-38-26-20-27-39-63)110-85(125)69(50-64-53-97-59-103-64)107-87(127)80(60(2)114)109-74(117)54-102-76(119)57-113/h18-20,22-27,34-39,52-53,59-60,65-70,79-81,113-114H,5-17,21,28-33,40-51,54-58H2,1-4H3,(H2,92,115)(H,97,103)(H,98,118)(H,99,122)(H,102,119)(H,104,116)(H,105,126)(H,106,124)(H,107,127)(H,108,123)(H,109,117)(H,110,125)(H4,93,94,100)(H4,95,96,101)/b71-52-/t60-,65+,66+,67+,68+,69+,70+,80+,81+/m1/s1
InChIKey	ZPTFEUQARRJYRZ-NDMKSFIXSA-N
XLogP	1.37
TPSA	620.25 Å²
H-Bond Donors	20
H-Bond Acceptors	23
Rotatable Bonds	65
Heavy Atoms	132
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1861.29
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate 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 dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate?

The IUPAC name of dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate (CID 118725733) is dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate.

What is the SMILES notation for dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate?

The canonical SMILES for dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate is [H]/N=C(\N)NCCC[C@H](NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CNC(=O)CO)[C@@H](C)O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CS/C(=C\C(=O)OC)C(=O)OC)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)N(CC(N)=O)CC(=O)NCCCCCCCCCCCCCCCC.

What is the InChIKey of dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate?

The InChIKey is ZPTFEUQARRJYRZ-NDMKSFIXSA-N. The full InChI is InChI=1S/C91H137N21O19S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-29-44-98-75(118)56-111(55-72(92)115)77(120)43-28-21-30-45-99-82(122)68(49-61-34-22-18-23-35-61)106-84(124)67(42-32-47-101-91(95)96)105-86(126)70(58-132-71(89(129)131-4)52-78(121)130-3)108-83(123)66(41-31-46-100-90(93)94)104-73(116)51-65-40-33-48-112(65)88(128)81(79(62-36-24-19-25-37-62)63-38-26-20-27-39-63)110-85(125)69(50-64-53-97-59-103-64)107-87(127)80(60(2)114)109-74(117)54-102-76(119)57-113/h18-20,22-27,34-39,52-53,59-60,65-70,79-81,113-114H,5-17,21,28-33,40-51,54-58H2,1-4H3,(H2,92,115)(H,97,103)(H,98,118)(H,99,122)(H,102,119)(H,104,116)(H,105,126)(H,106,124)(H,107,127)(H,108,123)(H,109,117)(H,110,125)(H4,93,94,100)(H4,95,96,101)/b71-52-/t60-,65+,66+,67+,68+,69+,70+,80+,81+/m1/s1.

What are the key properties of dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate?

Where does this data come from?

All data for dimethyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate is sourced from PubChem (CID 118725733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).