(2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide

C33H49N9O7 — CID 50940437

IUPAC(2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide
SMILESNCCC[C@H](N)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1
InChIInChI=1S/C33H49N9O7/c34-11-1-3-22(36)17-39-31(47)25(7-10-29(38)45)41-33(49)26-16-21-14-19(6-9-28(21)44)18-5-8-27(43)20(13-18)15-23(37)30(46)40-24(4-2-12-35)32(48)42-26/h5-6,8-9,13-14,22-26,43-44H,1-4,7,10-12,15-17,34-37H2,(H2,38,45)(H,39,47)(H,40,46)(H,41,49)(H,42,48)/t22-,23-,24-,25-,26-/m0/s1
InChIKeyGSVKNZJBWDMRLG-LROMGURASA-N
MW683.81 g/mol
LogP-2.17
Rot. Bonds14

About (2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide

(2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide (PubChem CID 50940437) has the molecular formula C33H49N9O7 and a molecular weight of 683.81 g/mol. Its IUPAC name is (2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide
PubChem CID50940437
Molecular FormulaC33H49N9O7
Molecular Weight683.81 g/mol
Exact Mass683.38
IUPAC Name(2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide
SMILESNCCC[C@H](N)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1
InChIInChI=1S/C33H49N9O7/c34-11-1-3-22(36)17-39-31(47)25(7-10-29(38)45)41-33(49)26-16-21-14-19(6-9-28(21)44)18-5-8-27(43)20(13-18)15-23(37)30(46)40-24(4-2-12-35)32(48)42-26/h5-6,8-9,13-14,22-26,43-44H,1-4,7,10-12,15-17,34-37H2,(H2,38,45)(H,39,47)(H,40,46)(H,41,49)(H,42,48)/t22-,23-,24-,25-,26-/m0/s1
InChIKeyGSVKNZJBWDMRLG-LROMGURASA-N
XLogP-2.17
TPSA304.03 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 5-2.17
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide?
The IUPAC name of (2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide (CID 50940437) is (2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide?
The canonical SMILES for (2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide is NCCC[C@H](N)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1.
What is the InChIKey of (2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide?
The InChIKey is GSVKNZJBWDMRLG-LROMGURASA-N. The full InChI is InChI=1S/C33H49N9O7/c34-11-1-3-22(36)17-39-31(47)25(7-10-29(38)45)41-33(49)26-16-21-14-19(6-9-28(21)44)18-5-8-27(43)20(13-18)15-23(37)30(46)40-24(4-2-12-35)32(48)42-26/h5-6,8-9,13-14,22-26,43-44H,1-4,7,10-12,15-17,34-37H2,(H2,38,45)(H,39,47)(H,40,46)(H,41,49)(H,42,48)/t22-,23-,24-,25-,26-/m0/s1.
What are the key properties of (2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide?
(2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide has a molecular weight of 683.81 g/mol, XLogP of -2.17, 14 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(8S,11S,14S)-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]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide is sourced from PubChem (CID 50940437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).