(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide

C57H84IN15O13S2 — CID 90663156

IUPAC(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1(SCCC(N)=O)CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])c(I)c1)C(N)=O)[C@@H](C)O
InChIInChI=1S/C57H84IN15O13S2/c1-5-31(2)47(69-52(81)40(26-33-13-16-35(86-4)17-14-33)64-46(77)29-57(20-7-6-8-21-57)88-24-19-44(60)75)54(83)70-48(32(3)74)55(84)67-41(28-45(61)76)51(80)68-42(30-87)56(85)73-23-10-12-43(73)53(82)65-38(11-9-22-59)50(79)66-39(49(62)78)27-34-15-18-37(71-72-63)36(58)25-34/h13-18,25,31-32,38-43,47-48,74,87H,5-12,19-24,26-30,59H2,1-4H3,(H2,60,75)(H2,61,76)(H2,62,78)(H,64,77)(H,65,82)(H,66,79)(H,67,84)(H,68,80)(H,69,81)(H,70,83)/t31-,32+,38-,39-,40-,41-,42-,43-,47-,48-/m0/s1
InChIKeyQCTGMXVVKPQUMV-BLOFYBOVSA-N
MW1378.43 g/mol
LogP0.57
Rot. Bonds36

About (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide

(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide (PubChem CID 90663156) has the molecular formula C57H84IN15O13S2 and a molecular weight of 1378.43 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide
PubChem CID90663156
Molecular FormulaC57H84IN15O13S2
Molecular Weight1378.43 g/mol
Exact Mass1377.49
IUPAC Name(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1(SCCC(N)=O)CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])c(I)c1)C(N)=O)[C@@H](C)O
InChIInChI=1S/C57H84IN15O13S2/c1-5-31(2)47(69-52(81)40(26-33-13-16-35(86-4)17-14-33)64-46(77)29-57(20-7-6-8-21-57)88-24-19-44(60)75)54(83)70-48(32(3)74)55(84)67-41(28-45(61)76)51(80)68-42(30-87)56(85)73-23-10-12-43(73)53(82)65-38(11-9-22-59)50(79)66-39(49(62)78)27-34-15-18-37(71-72-63)36(58)25-34/h13-18,25,31-32,38-43,47-48,74,87H,5-12,19-24,26-30,59H2,1-4H3,(H2,60,75)(H2,61,76)(H2,62,78)(H,64,77)(H,65,82)(H,66,79)(H,67,84)(H,68,80)(H,69,81)(H,70,83)/t31-,32+,38-,39-,40-,41-,42-,43-,47-,48-/m0/s1
InChIKeyQCTGMXVVKPQUMV-BLOFYBOVSA-N
XLogP0.57
TPSA457.52 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.43
LogP ≤ 50.57
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide?
The IUPAC name of (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide (CID 90663156) is (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide.
What is the SMILES notation for (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide?
The canonical SMILES for (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1(SCCC(N)=O)CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])c(I)c1)C(N)=O)[C@@H](C)O.
What is the InChIKey of (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide?
The InChIKey is QCTGMXVVKPQUMV-BLOFYBOVSA-N. The full InChI is InChI=1S/C57H84IN15O13S2/c1-5-31(2)47(69-52(81)40(26-33-13-16-35(86-4)17-14-33)64-46(77)29-57(20-7-6-8-21-57)88-24-19-44(60)75)54(83)70-48(32(3)74)55(84)67-41(28-45(61)76)51(80)68-42(30-87)56(85)73-23-10-12-43(73)53(82)65-38(11-9-22-59)50(79)66-39(49(62)78)27-34-15-18-37(71-72-63)36(58)25-34/h13-18,25,31-32,38-43,47-48,74,87H,5-12,19-24,26-30,59H2,1-4H3,(H2,60,75)(H2,61,76)(H2,62,78)(H,64,77)(H,65,82)(H,66,79)(H,67,84)(H,68,80)(H,69,81)(H,70,83)/t31-,32+,38-,39-,40-,41-,42-,43-,47-,48-/m0/s1.
What are the key properties of (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide?
(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide has a molecular weight of 1378.43 g/mol, XLogP of 0.57, 36 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide is sourced from PubChem (CID 90663156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).