methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-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-carbonyl]amino]propanoate

C27H35ClN6O7 — CID 58868910

About methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-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-carbonyl]amino]propanoate

methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-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-carbonyl]amino]propanoate (PubChem CID 58868910) has the molecular formula C27H35ClN6O7 and a molecular weight of 591.07 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-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-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-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-carbonyl]amino]propanoate
• PubChem CID: 58868910
• Molecular Formula: C27H35ClN6O7
• Molecular Weight: 591.07 g/mol
• Exact Mass: 590.23
• IUPAC Name: methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-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-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](CN)NC(=O)[C@@H]1Cc2cc(ccc2Cl)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](C[C@@H](O)CN)C(=O)N1
• InChI: InChI=1S/C27H35ClN6O7/c1-41-27(40)22(12-30)34-25(38)20-9-15-6-13(2-4-18(15)28)14-3-5-23(36)16(7-14)8-19(31)24(37)32-21(26(39)33-20)10-17(35)11-29/h2-7,17,19-22,35-36H,8-12,29-31H2,1H3,(H,32,37)(H,33,39)(H,34,38)/t17-,19+,20+,21+,22+/m1/s1
• InChIKey: LWVJFAVINAKUFF-AMGKQAFBSA-N
• XLogP: -1.57
• TPSA: 232.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.07
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-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-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-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-carbonyl]amino]propanoate (CID 58868910) is methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-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-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-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-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-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-carbonyl]amino]propanoate is COC(=O)[C@H](CN)NC(=O)[C@@H]1Cc2cc(ccc2Cl)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](C[C@@H](O)CN)C(=O)N1.

What is the InChIKey of methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-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-carbonyl]amino]propanoate?

The InChIKey is LWVJFAVINAKUFF-AMGKQAFBSA-N. The full InChI is InChI=1S/C27H35ClN6O7/c1-41-27(40)22(12-30)34-25(38)20-9-15-6-13(2-4-18(15)28)14-3-5-23(36)16(7-14)8-19(31)24(37)32-21(26(39)33-20)10-17(35)11-29/h2-7,17,19-22,35-36H,8-12,29-31H2,1H3,(H,32,37)(H,33,39)(H,34,38)/t17-,19+,20+,21+,22+/m1/s1.

What are the key properties of methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-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-carbonyl]amino]propanoate?

methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-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-carbonyl]amino]propanoate has a molecular weight of 591.07 g/mol, XLogP of -1.57, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-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-carbonyl]amino]propanoate is sourced from PubChem (CID 58868910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).