(4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 11651059) has the molecular formula C53H76N12O15 and a molecular weight of 1121.26 g/mol. Its IUPAC name is (4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID	11651059
Molecular Formula	C53H76N12O15
Molecular Weight	1121.26 g/mol
Exact Mass	1120.56
IUPAC Name	(4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChI	InChI=1S/C53H76N12O15/c1-3-29(2)44(64-48(74)38(61-45(71)33(55)27-66)24-30-12-5-4-6-13-30)51(77)59-35(16-9-10-22-54)46(72)58-36(18-20-42(56)68)47(73)60-37(19-21-43(69)70)52(78)65-23-11-17-41(65)50(76)63-40(28-67)49(75)62-39(53(79)80)25-31-26-57-34-15-8-7-14-32(31)34/h4-8,12-15,26,29,33,35-41,44,57,66-67H,3,9-11,16-25,27-28,54-55H2,1-2H3,(H2,56,68)(H,58,72)(H,59,77)(H,60,73)(H,61,71)(H,62,75)(H,63,76)(H,64,74)(H,69,70)(H,79,80)/t29-,33-,35-,36-,37-,38-,39-,40-,41-,44-/m0/s1
InChIKey	GJZJMUCFTJNNAJ-PXMPJLSOSA-N
XLogP	-2.96
TPSA	449.99 Å²
H-Bond Donors	15
H-Bond Acceptors	15
Rotatable Bonds	34
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.26
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 11651059) is (4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is GJZJMUCFTJNNAJ-PXMPJLSOSA-N. The full InChI is InChI=1S/C53H76N12O15/c1-3-29(2)44(64-48(74)38(61-45(71)33(55)27-66)24-30-12-5-4-6-13-30)51(77)59-35(16-9-10-22-54)46(72)58-36(18-20-42(56)68)47(73)60-37(19-21-43(69)70)52(78)65-23-11-17-41(65)50(76)63-40(28-67)49(75)62-39(53(79)80)25-31-26-57-34-15-8-7-14-32(31)34/h4-8,12-15,26,29,33,35-41,44,57,66-67H,3,9-11,16-25,27-28,54-55H2,1-2H3,(H2,56,68)(H,58,72)(H,59,77)(H,60,73)(H,61,71)(H,62,75)(H,63,76)(H,64,74)(H,69,70)(H,79,80)/t29-,33-,35-,36-,37-,38-,39-,40-,41-,44-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

Where does this data come from?

All data for (4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 11651059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).