(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

C27H34ClN7O7 — CID 58868979

About (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (PubChem CID 58868979) has the molecular formula C27H34ClN7O7 and a molecular weight of 604.06 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• PubChem CID: 58868979
• Molecular Formula: C27H34ClN7O7
• Molecular Weight: 604.06 g/mol
• Exact Mass: 603.22
• IUPAC Name: (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• SMILES: NC[C@H](O)C[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(Cl)c(c2)C[C@@H](C(=O)NCC(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C27H34ClN7O7/c28-18-3-1-13-5-15(18)8-20(26(41)33-12-24(39)32-11-23(31)38)35-27(42)21(9-17(36)10-29)34-25(40)19(30)7-16-6-14(13)2-4-22(16)37/h1-6,17,19-21,36-37H,7-12,29-30H2,(H2,31,38)(H,32,39)(H,33,41)(H,34,40)(H,35,42)/t17-,19+,20+,21+/m1/s1
• InChIKey: UBCBCDFGSNJUDC-HZEGPAAWSA-N
• XLogP: -2.46
• TPSA: 251.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.06
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 58868979) is (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is NC[C@H](O)C[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(Cl)c(c2)C[C@@H](C(=O)NCC(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

The InChIKey is UBCBCDFGSNJUDC-HZEGPAAWSA-N. The full InChI is InChI=1S/C27H34ClN7O7/c28-18-3-1-13-5-15(18)8-20(26(41)33-12-24(39)32-11-23(31)38)35-27(42)21(9-17(36)10-29)34-25(40)19(30)7-16-6-14(13)2-4-22(16)37/h1-6,17,19-21,36-37H,7-12,29-30H2,(H2,31,38)(H,32,39)(H,33,41)(H,34,40)(H,35,42)/t17-,19+,20+,21+/m1/s1.

What are the key properties of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide has a molecular weight of 604.06 g/mol, XLogP of -2.46, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is sourced from PubChem (CID 58868979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).