(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

C54H80IN15O13S2 — CID 73346991

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-methoxyphenyl)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-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide (PubChem CID 73346991) has the molecular formula C54H80IN15O13S2 and a molecular weight of 1338.36 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-methoxyphenyl)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-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide
• PubChem CID: 73346991
• Molecular Formula: C54H80IN15O13S2
• Molecular Weight: 1338.36 g/mol
• Exact Mass: 1337.45
• 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-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide
• SMILES: 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)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
• InChI: InChI=1S/C54H80IN15O13S2/c1-5-29(2)45(67-51(80)38(23-31-11-14-33(83-4)15-12-31)63-43(74)26-54(18-7-6-8-19-54)85-21-17-41(57)72)52(81)68-46(30(3)71)53(82)65-39(25-42(58)73)50(79)66-40(28-84)48(77)61-27-44(75)62-36(10-9-20-56)49(78)64-37(47(59)76)24-32-13-16-35(69-70-60)34(55)22-32/h11-16,22,29-30,36-40,45-46,71,84H,5-10,17-21,23-28,56H2,1-4H3,(H2,57,72)(H2,58,73)(H2,59,76)(H,61,77)(H,62,75)(H,63,74)(H,64,78)(H,65,82)(H,66,79)(H,67,80)(H,68,81)/t29-,30+,36-,37-,38-,39-,40-,45-,46-/m0/s1
• InChIKey: OAAKYAPUWHOIKW-HWKRWTFISA-N
• XLogP: -0.31
• TPSA: 466.31 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.36
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

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'}

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-methoxyphenyl)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-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide (CID 73346991) 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-methoxyphenyl)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-methoxyphenyl)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-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)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-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide?

The InChIKey is OAAKYAPUWHOIKW-HWKRWTFISA-N. The full InChI is InChI=1S/C54H80IN15O13S2/c1-5-29(2)45(67-51(80)38(23-31-11-14-33(83-4)15-12-31)63-43(74)26-54(18-7-6-8-19-54)85-21-17-41(57)72)52(81)68-46(30(3)71)53(82)65-39(25-42(58)73)50(79)66-40(28-84)48(77)61-27-44(75)62-36(10-9-20-56)49(78)64-37(47(59)76)24-32-13-16-35(69-70-60)34(55)22-32/h11-16,22,29-30,36-40,45-46,71,84H,5-10,17-21,23-28,56H2,1-4H3,(H2,57,72)(H2,58,73)(H2,59,76)(H,61,77)(H,62,75)(H,63,74)(H,64,78)(H,65,82)(H,66,79)(H,67,80)(H,68,81)/t29-,30+,36-,37-,38-,39-,40-,45-,46-/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-methoxyphenyl)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-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide has a molecular weight of 1338.36 g/mol, XLogP of -0.31, 37 rotatable bonds, 14 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-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide is sourced from PubChem (CID 73346991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).