(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

C45H75N13O14 — CID 102599466

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 102599466) has the molecular formula C45H75N13O14 and a molecular weight of 1022.17 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 102599466
• Molecular Formula: C45H75N13O14
• Molecular Weight: 1022.17 g/mol
• Exact Mass: 1021.56
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(C)N1CC/C=C/CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
• InChI: InChI=1S/C45H75N13O14/c1-23(2)20-30(42(70)56-31(22-36(63)64)43(71)53-27(37(47)65)14-16-33(46)59)55-38(66)25(5)51-40(68)28(12-11-18-50-45(48)49)54-39(67)26(6)58-19-10-8-7-9-13-34(60)52-29(15-17-35(61)62)41(69)57-32(44(58)72)21-24(3)4/h7-8,23-32H,9-22H2,1-6H3,(H2,46,59)(H2,47,65)(H,51,68)(H,52,60)(H,53,71)(H,54,67)(H,55,66)(H,56,70)(H,57,69)(H,61,62)(H,63,64)(H4,48,49,50)/b8-7+/t25-,26?,27-,28-,29-,30-,31-,32-/m0/s1
• InChIKey: RRYZGGKEYFCFRF-XRWLUPBPSA-N
• XLogP: -3.41
• TPSA: 449.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.17
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (CID 102599466) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(C)N1CC/C=C/CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is RRYZGGKEYFCFRF-XRWLUPBPSA-N. The full InChI is InChI=1S/C45H75N13O14/c1-23(2)20-30(42(70)56-31(22-36(63)64)43(71)53-27(37(47)65)14-16-33(46)59)55-38(66)25(5)51-40(68)28(12-11-18-50-45(48)49)54-39(67)26(6)58-19-10-8-7-9-13-34(60)52-29(15-17-35(61)62)41(69)57-32(44(58)72)21-24(3)4/h7-8,23-32H,9-22H2,1-6H3,(H2,46,59)(H2,47,65)(H,51,68)(H,52,60)(H,53,71)(H,54,67)(H,55,66)(H,56,70)(H,57,69)(H,61,62)(H,63,64)(H4,48,49,50)/b8-7+/t25-,26?,27-,28-,29-,30-,31-,32-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1022.17 g/mol, XLogP of -3.41, 28 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 102599466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).