(2S)-N-[(2S)-1-(4-aminophenyl)-3-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(diaminomethylideneamino)pentanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide

C52H75N13O11 — CID 142543290

About (2S)-N-[(2S)-1-(4-aminophenyl)-3-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(diaminomethylideneamino)pentanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-(4-aminophenyl)-3-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(diaminomethylideneamino)pentanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide (PubChem CID 142543290) has the molecular formula C52H75N13O11 and a molecular weight of 1058.25 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(4-aminophenyl)-3-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(diaminomethylideneamino)pentanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-(4-aminophenyl)-3-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(diaminomethylideneamino)pentanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide
• PubChem CID: 142543290
• Molecular Formula: C52H75N13O11
• Molecular Weight: 1058.25 g/mol
• Exact Mass: 1057.57
• IUPAC Name: (2S)-N-[(2S)-1-(4-aminophenyl)-3-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(diaminomethylideneamino)pentanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide
• SMILES: CC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CO)NC(=O)CCCCN=C(N)N
• InChI: InChI=1S/C52H75N13O11/c1-31(2)26-41(48(73)63-40(32(3)67)27-34-14-19-36(53)20-15-34)64-49(74)42(28-35-16-21-37(68)22-17-35)65-47(72)39(23-18-33-10-5-4-6-11-33)60-45(70)29-59-46(71)38(12-9-25-58-52(56)76)62-50(75)43(30-66)61-44(69)13-7-8-24-57-51(54)55/h4-6,10-11,14-17,19-22,31,38-43,66,68H,7-9,12-13,18,23-30,53H2,1-3H3,(H,59,71)(H,60,70)(H,61,69)(H,62,75)(H,63,73)(H,64,74)(H,65,72)(H4,54,55,57)(H3,56,58,76)/t38-,39-,40-,41-,42-,43-/m0/s1
• InChIKey: QLIZNMAIHJBPRR-KHVQSSSXSA-N
• XLogP: -1.06
• TPSA: 406.77 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.25
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(4-aminophenyl)-3-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(diaminomethylideneamino)pentanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-(4-aminophenyl)-3-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(diaminomethylideneamino)pentanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide (CID 142543290) is (2S)-N-[(2S)-1-(4-aminophenyl)-3-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(diaminomethylideneamino)pentanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-(4-aminophenyl)-3-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(diaminomethylideneamino)pentanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-(4-aminophenyl)-3-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(diaminomethylideneamino)pentanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide is CC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CO)NC(=O)CCCCN=C(N)N.

What is the InChIKey of (2S)-N-[(2S)-1-(4-aminophenyl)-3-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(diaminomethylideneamino)pentanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide?

The InChIKey is QLIZNMAIHJBPRR-KHVQSSSXSA-N. The full InChI is InChI=1S/C52H75N13O11/c1-31(2)26-41(48(73)63-40(32(3)67)27-34-14-19-36(53)20-15-34)64-49(74)42(28-35-16-21-37(68)22-17-35)65-47(72)39(23-18-33-10-5-4-6-11-33)60-45(70)29-59-46(71)38(12-9-25-58-52(56)76)62-50(75)43(30-66)61-44(69)13-7-8-24-57-51(54)55/h4-6,10-11,14-17,19-22,31,38-43,66,68H,7-9,12-13,18,23-30,53H2,1-3H3,(H,59,71)(H,60,70)(H,61,69)(H,62,75)(H,63,73)(H,64,74)(H,65,72)(H4,54,55,57)(H3,56,58,76)/t38-,39-,40-,41-,42-,43-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-(4-aminophenyl)-3-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(diaminomethylideneamino)pentanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide?

(2S)-N-[(2S)-1-(4-aminophenyl)-3-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(diaminomethylideneamino)pentanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide has a molecular weight of 1058.25 g/mol, XLogP of -1.06, 33 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-(4-aminophenyl)-3-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(diaminomethylideneamino)pentanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 142543290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).