(2S)-N-[(2S)-2,5-bis(methylamino)pentyl]-2-[[(8S,11S,14S)-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]pentanediamide

C37H57N9O7 — CID 59688203

About (2S)-N-[(2S)-2,5-bis(methylamino)pentyl]-2-[[(8S,11S,14S)-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]pentanediamide

(2S)-N-[(2S)-2,5-bis(methylamino)pentyl]-2-[[(8S,11S,14S)-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]pentanediamide (PubChem CID 59688203) has the molecular formula C37H57N9O7 and a molecular weight of 739.92 g/mol. Its IUPAC name is (2S)-N-[(2S)-2,5-bis(methylamino)pentyl]-2-[[(8S,11S,14S)-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-2,5-bis(methylamino)pentyl]-2-[[(8S,11S,14S)-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]pentanediamide
• PubChem CID: 59688203
• Molecular Formula: C37H57N9O7
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.44
• IUPAC Name: (2S)-N-[(2S)-2,5-bis(methylamino)pentyl]-2-[[(8S,11S,14S)-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]pentanediamide
• SMILES: CNCCC[C@@H](CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](CCCNC)C(=O)N1)NC
• InChI: InChI=1S/C37H57N9O7/c1-39-15-5-7-26(41-3)21-43-34(50)28(11-14-33(38)49)45-37(53)30-20-25-18-23(10-13-32(25)48)22-9-12-31(47)24(17-22)19-29(42-4)36(52)44-27(35(51)46-30)8-6-16-40-2/h9-10,12-13,17-18,26-30,39-42,47-48H,5-8,11,14-16,19-21H2,1-4H3,(H2,38,49)(H,43,50)(H,44,52)(H,45,53)(H,46,51)/t26-,27-,28-,29-,30-/m0/s1
• InChIKey: BGVCPAWPGBHBPV-IIZANFQQSA-N
• XLogP: -1.13
• TPSA: 248.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2,5-bis(methylamino)pentyl]-2-[[(8S,11S,14S)-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-2,5-bis(methylamino)pentyl]-2-[[(8S,11S,14S)-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]pentanediamide (CID 59688203) is (2S)-N-[(2S)-2,5-bis(methylamino)pentyl]-2-[[(8S,11S,14S)-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-2,5-bis(methylamino)pentyl]-2-[[(8S,11S,14S)-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-2,5-bis(methylamino)pentyl]-2-[[(8S,11S,14S)-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]pentanediamide is CNCCC[C@@H](CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](CCCNC)C(=O)N1)NC.

What is the InChIKey of (2S)-N-[(2S)-2,5-bis(methylamino)pentyl]-2-[[(8S,11S,14S)-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]pentanediamide?

The InChIKey is BGVCPAWPGBHBPV-IIZANFQQSA-N. The full InChI is InChI=1S/C37H57N9O7/c1-39-15-5-7-26(41-3)21-43-34(50)28(11-14-33(38)49)45-37(53)30-20-25-18-23(10-13-32(25)48)22-9-12-31(47)24(17-22)19-29(42-4)36(52)44-27(35(51)46-30)8-6-16-40-2/h9-10,12-13,17-18,26-30,39-42,47-48H,5-8,11,14-16,19-21H2,1-4H3,(H2,38,49)(H,43,50)(H,44,52)(H,45,53)(H,46,51)/t26-,27-,28-,29-,30-/m0/s1.

What are the key properties of (2S)-N-[(2S)-2,5-bis(methylamino)pentyl]-2-[[(8S,11S,14S)-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]pentanediamide?

(2S)-N-[(2S)-2,5-bis(methylamino)pentyl]-2-[[(8S,11S,14S)-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]pentanediamide has a molecular weight of 739.92 g/mol, XLogP of -1.13, 18 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-2,5-bis(methylamino)pentyl]-2-[[(8S,11S,14S)-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]pentanediamide is sourced from PubChem (CID 59688203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).