(2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride

C35H55Cl4N9O7 — CID 11948005

About (2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride

(2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride (PubChem CID 11948005) has the molecular formula C35H55Cl4N9O7 and a molecular weight of 855.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride
• PubChem CID: 11948005
• Molecular Formula: C35H55Cl4N9O7
• Molecular Weight: 855.69 g/mol
• Exact Mass: 853.30
• IUPAC Name: (2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride
• SMILES: Cl.Cl.Cl.Cl.NCCC[C@@H]1NC(=O)[C@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCCN)NC1=O
• InChI: InChI=1S/C35H51N9O7.4ClH/c36-11-1-4-25(32(48)40-14-13-38)42-34(50)28-6-3-15-44(28)35(51)27-19-23-17-21(8-10-30(23)46)20-7-9-29(45)22(16-20)18-24(39)31(47)41-26(5-2-12-37)33(49)43-27;;;;/h7-10,16-17,24-28,45-46H,1-6,11-15,18-19,36-39H2,(H,40,48)(H,41,47)(H,42,50)(H,43,49);4*1H/t24-,25+,26+,27-,28+;;;;/m1..../s1
• InChIKey: WDSRPKYLSGGKKZ-LQLIKHJQSA-N
• XLogP: -0.12
• TPSA: 281.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.69
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride?

The IUPAC name of (2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride (CID 11948005) is (2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride.

What is the SMILES notation for (2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride?

The canonical SMILES for (2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride is Cl.Cl.Cl.Cl.NCCC[C@@H]1NC(=O)[C@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCCN)NC1=O.

What is the InChIKey of (2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride?

The InChIKey is WDSRPKYLSGGKKZ-LQLIKHJQSA-N. The full InChI is InChI=1S/C35H51N9O7.4ClH/c36-11-1-4-25(32(48)40-14-13-38)42-34(50)28-6-3-15-44(28)35(51)27-19-23-17-21(8-10-30(23)46)20-7-9-29(45)22(16-20)18-24(39)31(47)41-26(5-2-12-37)33(49)43-27;;;;/h7-10,16-17,24-28,45-46H,1-6,11-15,18-19,36-39H2,(H,40,48)(H,41,47)(H,42,50)(H,43,49);4*1H/t24-,25+,26+,27-,28+;;;;/m1..../s1.

What are the key properties of (2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride?

(2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride has a molecular weight of 855.69 g/mol, XLogP of -0.12, 12 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride is sourced from PubChem (CID 11948005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).