(2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

C45H68N10O10 — CID 177389404

About (2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 177389404) has the molecular formula C45H68N10O10 and a molecular weight of 909.10 g/mol. Its IUPAC name is (2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 177389404
• Molecular Formula: C45H68N10O10
• Molecular Weight: 909.10 g/mol
• Exact Mass: 908.51
• IUPAC Name: (2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)C(CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCCNC1=O
• InChI: InChI=1S/C45H68N10O10/c1-6-27(4)37-40(60)48-24-8-7-10-32(51-45(65)52-34(43(63)64)11-9-25-49-44(46)47)38(58)53-36(26(2)3)41(61)50-33(22-16-28-12-18-30(56)19-13-28)42(62)55(5)35(39(59)54-37)23-17-29-14-20-31(57)21-15-29/h12-15,18-21,26-27,32-37,56-57H,6-11,16-17,22-25H2,1-5H3,(H,48,60)(H,50,61)(H,53,58)(H,54,59)(H,63,64)(H4,46,47,49)(H2,51,52,65)/t27-,32+,33-,34-,35?,36-,37-/m0/s1
• InChIKey: FPSCSFRHCCJLDN-FXPPXBJCSA-N
• XLogP: 1.12
• TPSA: 320.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.10
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 177389404) is (2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid is CC[C@H](C)[C@@H]1NC(=O)C(CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCCNC1=O.

What is the InChIKey of (2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is FPSCSFRHCCJLDN-FXPPXBJCSA-N. The full InChI is InChI=1S/C45H68N10O10/c1-6-27(4)37-40(60)48-24-8-7-10-32(51-45(65)52-34(43(63)64)11-9-25-49-44(46)47)38(58)53-36(26(2)3)41(61)50-33(22-16-28-12-18-30(56)19-13-28)42(62)55(5)35(39(59)54-37)23-17-29-14-20-31(57)21-15-29/h12-15,18-21,26-27,32-37,56-57H,6-11,16-17,22-25H2,1-5H3,(H,48,60)(H,50,61)(H,53,58)(H,54,59)(H,63,64)(H4,46,47,49)(H2,51,52,65)/t27-,32+,33-,34-,35?,36-,37-/m0/s1.

What are the key properties of (2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 909.10 g/mol, XLogP of 1.12, 16 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 177389404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).