N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide

C68H127N15O22 — CID 58858893

IUPACN-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide
SMILESCC(=O)CN[C@@H](CCCCNC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)COCCOCCOCC(=O)NCCCC[C@H](NC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O)C(=O)NCCCC[C@H](NCC(C)=O)C(N)=O)C(N)=O
InChIInChI=1S/C68H127N15O22/c1-50(84)42-76-55(64(69)92)18-9-12-23-71-60(88)46-102-38-34-100-36-40-104-48-62(90)73-26-16-28-97-30-32-99-33-31-98-29-17-27-74-63(91)49-105-41-37-101-35-39-103-47-61(89)72-24-13-11-20-57(66(94)75-25-14-10-19-56(65(70)93)77-43-51(2)85)81-59(87)22-15-21-58(86)80-54(44-78-67(5,6)52(3)82-95)45-79-68(7,8)53(4)83-96/h54-57,76-79,95-96H,9-49H2,1-8H3,(H2,69,92)(H2,70,93)(H,71,88)(H,72,89)(H,73,90)(H,74,91)(H,75,94)(H,80,86)(H,81,87)/b82-52+,83-53+/t55-,56-,57-/m0/s1
InChIKeyDUEDISPPVGPBKX-YNCUGSFWSA-N
MW1506.85 g/mol
LogP-2.35
Rot. Bonds72

About N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide

N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide (PubChem CID 58858893) has the molecular formula C68H127N15O22 and a molecular weight of 1506.85 g/mol. Its IUPAC name is N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide
PubChem CID58858893
Molecular FormulaC68H127N15O22
Molecular Weight1506.85 g/mol
Exact Mass1505.93
IUPAC NameN-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide
SMILESCC(=O)CN[C@@H](CCCCNC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)COCCOCCOCC(=O)NCCCC[C@H](NC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O)C(=O)NCCCC[C@H](NCC(C)=O)C(N)=O)C(N)=O
InChIInChI=1S/C68H127N15O22/c1-50(84)42-76-55(64(69)92)18-9-12-23-71-60(88)46-102-38-34-100-36-40-104-48-62(90)73-26-16-28-97-30-32-99-33-31-98-29-17-27-74-63(91)49-105-41-37-101-35-39-103-47-61(89)72-24-13-11-20-57(66(94)75-25-14-10-19-56(65(70)93)77-43-51(2)85)81-59(87)22-15-21-58(86)80-54(44-78-67(5,6)52(3)82-95)45-79-68(7,8)53(4)83-96/h54-57,76-79,95-96H,9-49H2,1-8H3,(H2,69,92)(H2,70,93)(H,71,88)(H,72,89)(H,73,90)(H,74,91)(H,75,94)(H,80,86)(H,81,87)/b82-52+,83-53+/t55-,56-,57-/m0/s1
InChIKeyDUEDISPPVGPBKX-YNCUGSFWSA-N
XLogP-2.35
TPSA520.39 Ų
H-Bond Donors15
H-Bond Acceptors28
Rotatable Bonds72
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001506.85
LogP ≤ 5-2.35
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide?
The IUPAC name of N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide (CID 58858893) is N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide.
What is the SMILES notation for N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide?
The canonical SMILES for N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide is CC(=O)CN[C@@H](CCCCNC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)COCCOCCOCC(=O)NCCCC[C@H](NC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O)C(=O)NCCCC[C@H](NCC(C)=O)C(N)=O)C(N)=O.
What is the InChIKey of N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide?
The InChIKey is DUEDISPPVGPBKX-YNCUGSFWSA-N. The full InChI is InChI=1S/C68H127N15O22/c1-50(84)42-76-55(64(69)92)18-9-12-23-71-60(88)46-102-38-34-100-36-40-104-48-62(90)73-26-16-28-97-30-32-99-33-31-98-29-17-27-74-63(91)49-105-41-37-101-35-39-103-47-61(89)72-24-13-11-20-57(66(94)75-25-14-10-19-56(65(70)93)77-43-51(2)85)81-59(87)22-15-21-58(86)80-54(44-78-67(5,6)52(3)82-95)45-79-68(7,8)53(4)83-96/h54-57,76-79,95-96H,9-49H2,1-8H3,(H2,69,92)(H2,70,93)(H,71,88)(H,72,89)(H,73,90)(H,74,91)(H,75,94)(H,80,86)(H,81,87)/b82-52+,83-53+/t55-,56-,57-/m0/s1.
What are the key properties of N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide?
N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide has a molecular weight of 1506.85 g/mol, XLogP of -2.35, 72 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[3-[2-[2-[3-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide is sourced from PubChem (CID 58858893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).