(2S)-N-[(2R)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide

C53H78IN15O13S2 — CID 73346990

IUPAC(2S)-N-[(2R)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)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)NCC(=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/C53H78IN15O13S2/c1-4-28(2)44(66-50(80)37(22-30-10-13-32(71)14-11-30)62-42(74)25-53(17-6-5-7-18-53)84-20-16-40(56)72)51(81)67-45(29(3)70)52(82)64-38(24-41(57)73)49(79)65-39(27-83)47(77)60-26-43(75)61-35(9-8-19-55)48(78)63-36(46(58)76)23-31-12-15-34(68-69-59)33(54)21-31/h10-15,21,28-29,35-39,44-45,70-71,83H,4-9,16-20,22-27,55H2,1-3H3,(H2,56,72)(H2,57,73)(H2,58,76)(H,60,77)(H,61,75)(H,62,74)(H,63,78)(H,64,82)(H,65,79)(H,66,80)(H,67,81)/t28-,29+,35-,36-,37-,38-,39-,44-,45-/m0/s1
InChIKeyKUSFQHNKNLLBHJ-OLDAZKJCSA-N
MW1324.34 g/mol
LogP-0.61
Rot. Bonds36

About (2S)-N-[(2R)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide

(2S)-N-[(2R)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide (PubChem CID 73346990) has the molecular formula C53H78IN15O13S2 and a molecular weight of 1324.34 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide
PubChem CID73346990
Molecular FormulaC53H78IN15O13S2
Molecular Weight1324.34 g/mol
Exact Mass1323.44
IUPAC Name(2S)-N-[(2R)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)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)NCC(=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/C53H78IN15O13S2/c1-4-28(2)44(66-50(80)37(22-30-10-13-32(71)14-11-30)62-42(74)25-53(17-6-5-7-18-53)84-20-16-40(56)72)51(81)67-45(29(3)70)52(82)64-38(24-41(57)73)49(79)65-39(27-83)47(77)60-26-43(75)61-35(9-8-19-55)48(78)63-36(46(58)76)23-31-12-15-34(68-69-59)33(54)21-31/h10-15,21,28-29,35-39,44-45,70-71,83H,4-9,16-20,22-27,55H2,1-3H3,(H2,56,72)(H2,57,73)(H2,58,76)(H,60,77)(H,61,75)(H,62,74)(H,63,78)(H,64,82)(H,65,79)(H,66,80)(H,67,81)/t28-,29+,35-,36-,37-,38-,39-,44-,45-/m0/s1
InChIKeyKUSFQHNKNLLBHJ-OLDAZKJCSA-N
XLogP-0.61
TPSA477.31 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001324.34
LogP ≤ 5-0.61
H-Bond Donors ≤ 515
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-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)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-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide?
The IUPAC name of (2S)-N-[(2R)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide (CID 73346990) is (2S)-N-[(2R)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide.
What is the SMILES notation for (2S)-N-[(2R)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide?
The canonical SMILES for (2S)-N-[(2R)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)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)NCC(=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-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide?
The InChIKey is KUSFQHNKNLLBHJ-OLDAZKJCSA-N. The full InChI is InChI=1S/C53H78IN15O13S2/c1-4-28(2)44(66-50(80)37(22-30-10-13-32(71)14-11-30)62-42(74)25-53(17-6-5-7-18-53)84-20-16-40(56)72)51(81)67-45(29(3)70)52(82)64-38(24-41(57)73)49(79)65-39(27-83)47(77)60-26-43(75)61-35(9-8-19-55)48(78)63-36(46(58)76)23-31-12-15-34(68-69-59)33(54)21-31/h10-15,21,28-29,35-39,44-45,70-71,83H,4-9,16-20,22-27,55H2,1-3H3,(H2,56,72)(H2,57,73)(H2,58,76)(H,60,77)(H,61,75)(H,62,74)(H,63,78)(H,64,82)(H,65,79)(H,66,80)(H,67,81)/t28-,29+,35-,36-,37-,38-,39-,44-,45-/m0/s1.
What are the key properties of (2S)-N-[(2R)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide?
(2S)-N-[(2R)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide has a molecular weight of 1324.34 g/mol, XLogP of -0.61, 36 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide is sourced from PubChem (CID 73346990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).