(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide (PubChem CID 131860358) has the molecular formula C81H134N26O15 and a molecular weight of 1712.13 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide.

Molecular Properties

Compound Name	(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide
PubChem CID	131860358
Molecular Formula	C81H134N26O15
Molecular Weight	1712.13 g/mol
Exact Mass	1711.05
IUPAC Name	(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide
SMILES	[H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(N)=O)C(C)C)[C@@H](C)CC
InChI	InChI=1S/C81H134N26O15/c1-6-8-9-10-11-12-13-14-18-34-65(111)97-59(43-49-26-16-15-17-27-49)74(118)101-58(36-38-63(84)109)72(116)104-60(44-50-46-96-52-29-20-19-28-51(50)52)75(119)102-57(35-37-62(83)108)71(115)100-55(32-24-41-94-80(89)90)70(114)105-61(45-64(85)110)76(120)107-67(48(5)7-2)78(122)103-56(33-25-42-95-81(91)92)69(113)99-54(30-21-22-39-82)73(117)106-66(47(3)4)77(121)98-53(68(86)112)31-23-40-93-79(87)88/h15-17,19-20,26-29,46-48,53-61,66-67,96H,6-14,18,21-25,30-45,82H2,1-5H3,(H2,83,108)(H2,84,109)(H2,85,110)(H2,86,112)(H,97,111)(H,98,121)(H,99,113)(H,100,115)(H,101,118)(H,102,119)(H,103,122)(H,104,116)(H,105,114)(H,106,117)(H,107,120)(H4,87,88,93)(H4,89,90,94)(H4,91,92,95)/t48-,53-,54-,55-,56-,57-,58-,59-,60-,61-,66-,67-/m0/s1
InChIKey	UTCXHBCZZCMEOA-HDNXAXOLSA-N
XLogP	-2.28
TPSA	719.97 Å²
H-Bond Donors	26
H-Bond Acceptors	19
Rotatable Bonds	63
Heavy Atoms	122
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1712.13
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide (CID 131860358) is (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(N)=O)C(C)C)[C@@H](C)CC.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide?

The InChIKey is UTCXHBCZZCMEOA-HDNXAXOLSA-N. The full InChI is InChI=1S/C81H134N26O15/c1-6-8-9-10-11-12-13-14-18-34-65(111)97-59(43-49-26-16-15-17-27-49)74(118)101-58(36-38-63(84)109)72(116)104-60(44-50-46-96-52-29-20-19-28-51(50)52)75(119)102-57(35-37-62(83)108)71(115)100-55(32-24-41-94-80(89)90)70(114)105-61(45-64(85)110)76(120)107-67(48(5)7-2)78(122)103-56(33-25-42-95-81(91)92)69(113)99-54(30-21-22-39-82)73(117)106-66(47(3)4)77(121)98-53(68(86)112)31-23-40-93-79(87)88/h15-17,19-20,26-29,46-48,53-61,66-67,96H,6-14,18,21-25,30-45,82H2,1-5H3,(H2,83,108)(H2,84,109)(H2,85,110)(H2,86,112)(H,97,111)(H,98,121)(H,99,113)(H,100,115)(H,101,118)(H,102,119)(H,103,122)(H,104,116)(H,105,114)(H,106,117)(H,107,120)(H4,87,88,93)(H4,89,90,94)(H4,91,92,95)/t48-,53-,54-,55-,56-,57-,58-,59-,60-,61-,66-,67-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide?

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide is sourced from PubChem (CID 131860358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).