(4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 10285073) has the molecular formula C47H82N12O14S and a molecular weight of 1071.31 g/mol. Its IUPAC name is (4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
PubChem CID	10285073
Molecular Formula	C47H82N12O14S
Molecular Weight	1071.31 g/mol
Exact Mass	1070.58
IUPAC Name	(4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
SMILES	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C
InChI	InChI=1S/C47H82N12O14S/c1-8-26(6)38(45(70)54-28(12-9-10-19-48)42(67)57-37(25(4)5)47(72)73)58-44(69)33-13-11-20-59(33)46(71)31(14-16-34(50)60)55-40(65)29(15-17-36(62)63)52-41(66)30(18-21-74-7)53-43(68)32(22-24(2)3)56-39(64)27(49)23-35(51)61/h24-33,37-38H,8-23,48-49H2,1-7H3,(H2,50,60)(H2,51,61)(H,52,66)(H,53,68)(H,54,70)(H,55,65)(H,56,64)(H,57,67)(H,58,69)(H,62,63)(H,72,73)/t26-,27-,28-,29-,30-,31-,32-,33-,37-,38-/m0/s1
InChIKey	TXYZJMXVZKDSOO-YHLQJTEESA-N
XLogP	-2.58
TPSA	436.83 Å²
H-Bond Donors	13
H-Bond Acceptors	15
Rotatable Bonds	36
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.31
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze (4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (CID 10285073) is (4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is TXYZJMXVZKDSOO-YHLQJTEESA-N. The full InChI is InChI=1S/C47H82N12O14S/c1-8-26(6)38(45(70)54-28(12-9-10-19-48)42(67)57-37(25(4)5)47(72)73)58-44(69)33-13-11-20-59(33)46(71)31(14-16-34(50)60)55-40(65)29(15-17-36(62)63)52-41(66)30(18-21-74-7)53-43(68)32(22-24(2)3)56-39(64)27(49)23-35(51)61/h24-33,37-38H,8-23,48-49H2,1-7H3,(H2,50,60)(H2,51,61)(H,52,66)(H,53,68)(H,54,70)(H,55,65)(H,56,64)(H,57,67)(H,58,69)(H,62,63)(H,72,73)/t26-,27-,28-,29-,30-,31-,32-,33-,37-,38-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

Where does this data come from?

All data for (4S)-5-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10285073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).