2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid

C29H43N9O8S2 — CID 10327459

About 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid

2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid (PubChem CID 10327459) has the molecular formula C29H43N9O8S2 and a molecular weight of 709.85 g/mol. Its IUPAC name is 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
• PubChem CID: 10327459
• Molecular Formula: C29H43N9O8S2
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.27
• IUPAC Name: 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
• SMILES: CN1C(=O)[C@@H](NCC(=O)c2ccccc2)CSSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N
• InChI: InChI=1S/C29H43N9O8S2/c1-29(2)23(24(30)43)37-25(44)17(12-22(41)42)36-21(40)14-35-26(45)19(10-7-11-33-28(31)32)38(3)27(46)18(15-47-48-29)34-13-20(39)16-8-5-4-6-9-16/h4-6,8-9,17-19,23,34H,7,10-15H2,1-3H3,(H2,30,43)(H,35,45)(H,36,40)(H,37,44)(H,41,42)(H4,31,32,33)/t17-,18-,19-,23+/m0/s1
• InChIKey: GQTKXTJVRLZDDD-KEXUJGGDSA-N
• XLogP: -2.07
• TPSA: 281.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.85
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid?

The IUPAC name of 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid (CID 10327459) is 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid.

What is the SMILES notation for 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid?

The canonical SMILES for 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid is CN1C(=O)[C@@H](NCC(=O)c2ccccc2)CSSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N.

What is the InChIKey of 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid?

The InChIKey is GQTKXTJVRLZDDD-KEXUJGGDSA-N. The full InChI is InChI=1S/C29H43N9O8S2/c1-29(2)23(24(30)43)37-25(44)17(12-22(41)42)36-21(40)14-35-26(45)19(10-7-11-33-28(31)32)38(3)27(46)18(15-47-48-29)34-13-20(39)16-8-5-4-6-9-16/h4-6,8-9,17-19,23,34H,7,10-15H2,1-3H3,(H2,30,43)(H,35,45)(H,36,40)(H,37,44)(H,41,42)(H4,31,32,33)/t17-,18-,19-,23+/m0/s1.

What are the key properties of 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid?

2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid has a molecular weight of 709.85 g/mol, XLogP of -2.07, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid is sourced from PubChem (CID 10327459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).