(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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide

C56H82IN15O13S2 — CID 90663155

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-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)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/C56H82IN15O13S2/c1-4-30(2)46(68-51(81)39(25-32-12-15-34(74)16-13-32)63-45(77)28-56(19-6-5-7-20-56)87-23-18-43(59)75)53(83)69-47(31(3)73)54(84)66-40(27-44(60)76)50(80)67-41(29-86)55(85)72-22-9-11-42(72)52(82)64-37(10-8-21-58)49(79)65-38(48(61)78)26-33-14-17-36(70-71-62)35(57)24-33/h12-17,24,30-31,37-42,46-47,73-74,86H,4-11,18-23,25-29,58H2,1-3H3,(H2,59,75)(H2,60,76)(H2,61,78)(H,63,77)(H,64,82)(H,65,79)(H,66,84)(H,67,80)(H,68,81)(H,69,83)/t30-,31+,37-,38-,39-,40-,41-,42-,46-,47-/m0/s1
InChIKeyORTRBWOVPIJDMA-NJHUCNMDSA-N
MW1364.40 g/mol
LogP0.27
Rot. Bonds35

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-hydroxyphenyl)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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide (PubChem CID 90663155) has the molecular formula C56H82IN15O13S2 and a molecular weight of 1364.40 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-hydroxyphenyl)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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide
PubChem CID90663155
Molecular FormulaC56H82IN15O13S2
Molecular Weight1364.40 g/mol
Exact Mass1363.47
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-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)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/C56H82IN15O13S2/c1-4-30(2)46(68-51(81)39(25-32-12-15-34(74)16-13-32)63-45(77)28-56(19-6-5-7-20-56)87-23-18-43(59)75)53(83)69-47(31(3)73)54(84)66-40(27-44(60)76)50(80)67-41(29-86)55(85)72-22-9-11-42(72)52(82)64-37(10-8-21-58)49(79)65-38(48(61)78)26-33-14-17-36(70-71-62)35(57)24-33/h12-17,24,30-31,37-42,46-47,73-74,86H,4-11,18-23,25-29,58H2,1-3H3,(H2,59,75)(H2,60,76)(H2,61,78)(H,63,77)(H,64,82)(H,65,79)(H,66,84)(H,67,80)(H,68,81)(H,69,83)/t30-,31+,37-,38-,39-,40-,41-,42-,46-,47-/m0/s1
InChIKeyORTRBWOVPIJDMA-NJHUCNMDSA-N
XLogP0.27
TPSA468.52 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001364.40
LogP ≤ 50.27
H-Bond Donors ≤ 514
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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide with MolForge

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Related Compounds

(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 71458135
(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-(125I)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 90663035
(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
H-Arg-Phe-Pen-Thr-Gly-Phe(4-NH2)-Phe-Gly-Sar-N(Me)Leu-Tyr-Pro-Cys-OH
CID 44585828
(4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide
CID 46883958
(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
(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-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide
CID 73346991
deamino-Cys(1)-Phe(4-NO2)-Phe-Val-Asn-Cys(1)-Pro-Lys-D-Tyr-NH2
CID 73347179
cyclo(Depa-Phe(N3)-Phe-Val-Asn-Cys)-Pro-Lys-D-Tyr-NH2
CID 73348693
deamino-Cys(1)-Phe(4-N3)-Phe-Val-Asn-Cys(1)-Pro-Lys-D-Tyr-NH2
CID 73350269
cyclo(Ppa-Phe(N3)-Phe-Val-Asn-Cys)-Pro-Lys-D-Tyr-NH2
CID 73353249
H-Cys(1)-D-Tyr-Phe(4-N3)-Gln-Asn-Cys(1)-Pro-Arg-Gly-NH2
CID 73353251

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-hydroxyphenyl)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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide (CID 90663155) 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-hydroxyphenyl)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-hydroxyphenyl)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-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)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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide?
The InChIKey is ORTRBWOVPIJDMA-NJHUCNMDSA-N. The full InChI is InChI=1S/C56H82IN15O13S2/c1-4-30(2)46(68-51(81)39(25-32-12-15-34(74)16-13-32)63-45(77)28-56(19-6-5-7-20-56)87-23-18-43(59)75)53(83)69-47(31(3)73)54(84)66-40(27-44(60)76)50(80)67-41(29-86)55(85)72-22-9-11-42(72)52(82)64-37(10-8-21-58)49(79)65-38(48(61)78)26-33-14-17-36(70-71-62)35(57)24-33/h12-17,24,30-31,37-42,46-47,73-74,86H,4-11,18-23,25-29,58H2,1-3H3,(H2,59,75)(H2,60,76)(H2,61,78)(H,63,77)(H,64,82)(H,65,79)(H,66,84)(H,67,80)(H,68,81)(H,69,83)/t30-,31+,37-,38-,39-,40-,41-,42-,46-,47-/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-hydroxyphenyl)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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide has a molecular weight of 1364.40 g/mol, XLogP of 0.27, 35 rotatable bonds, 14 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-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide is sourced from PubChem (CID 90663155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).