(4S)-5-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-hydroxymethyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C41H72N12O14 — CID 71773157

About (4S)-5-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-hydroxymethyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

(4S)-5-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-hydroxymethyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 71773157) has the molecular formula C41H72N12O14 and a molecular weight of 957.10 g/mol. Its IUPAC name is (4S)-5-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-hydroxymethyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-hydroxymethyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 71773157
• Molecular Formula: C41H72N12O14
• Molecular Weight: 957.10 g/mol
• Exact Mass: 956.53
• IUPAC Name: (4S)-5-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-hydroxymethyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
• InChI: InChI=1S/C41H72N12O14/c1-20(2)16-26(39(65)51-27(17-32(58)59)38(64)47-23(6)36(62)46-19-30(55)52-33(21(3)4)34(44)60)50-37(63)24(10-7-8-14-42)49-40(66)28-11-9-15-53(28)41(67)25(12-13-31(56)57)48-29(54)18-45-35(61)22(5)43/h20-28,33,40,49,66H,7-19,42-43H2,1-6H3,(H2,44,60)(H,45,61)(H,46,62)(H,47,64)(H,48,54)(H,50,63)(H,51,65)(H,52,55)(H,56,57)(H,58,59)/t22-,23-,24-,25-,26-,27-,28-,33-,40?/m0/s1
• InChIKey: NSUGRDNHSVFGLE-NFMBTOPZSA-N
• XLogP: -5.07
• TPSA: 426.00 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.10
LogP ≤ 5	-5.07
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-hydroxymethyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-hydroxymethyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 71773157) is (4S)-5-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-hydroxymethyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-hydroxymethyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-hydroxymethyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C.

What is the InChIKey of (4S)-5-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-hydroxymethyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is NSUGRDNHSVFGLE-NFMBTOPZSA-N. The full InChI is InChI=1S/C41H72N12O14/c1-20(2)16-26(39(65)51-27(17-32(58)59)38(64)47-23(6)36(62)46-19-30(55)52-33(21(3)4)34(44)60)50-37(63)24(10-7-8-14-42)49-40(66)28-11-9-15-53(28)41(67)25(12-13-31(56)57)48-29(54)18-45-35(61)22(5)43/h20-28,33,40,49,66H,7-19,42-43H2,1-6H3,(H2,44,60)(H,45,61)(H,46,62)(H,47,64)(H,48,54)(H,50,63)(H,51,65)(H,52,55)(H,56,57)(H,58,59)/t22-,23-,24-,25-,26-,27-,28-,33-,40?/m0/s1.

What are the key properties of (4S)-5-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-hydroxymethyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

(4S)-5-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-hydroxymethyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 957.10 g/mol, XLogP of -5.07, 31 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-hydroxymethyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71773157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).