(2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide

(2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide (PubChem CID 130400354) has the molecular formula C65H99N15O13S and a molecular weight of 1330.67 g/mol. Its IUPAC name is (2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide.

Molecular Properties

Compound Name	(2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide
PubChem CID	130400354
Molecular Formula	C65H99N15O13S
Molecular Weight	1330.67 g/mol
Exact Mass	1329.73
IUPAC Name	(2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide
SMILES	CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)NCOC)C(=O)N[C@@H](CSCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1/C(N)=C/C(C)C)C(=O)NCC(N)=O)N(C)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChI	InChI=1S/C65H99N15O13S/c1-10-12-24-52(78(7)65(92)53(25-13-11-2)79(8)62(89)45(67)32-42-34-70-46-23-18-17-22-43(42)46)61(88)74-47(27-28-56(83)72-38-93-9)60(87)76-50(59(86)71-35-55(69)82)36-94-37-57(84)73-48(31-41-20-15-14-16-21-41)63(90)77(6)40(5)58(85)75-49(33-54(68)81)64(91)80-29-19-26-51(80)44(66)30-39(3)4/h14-18,20-23,30,34,39-40,45,47-53,70H,10-13,19,24-29,31-33,35-38,66-67H2,1-9H3,(H2,68,81)(H2,69,82)(H,71,86)(H,72,83)(H,73,84)(H,74,88)(H,75,85)(H,76,87)/b44-30-/t40-,45-,47-,48-,49-,50-,51-,52-,53-/m0/s1
InChIKey	YDZQBVFQTHVXGR-NZDKDTPGSA-N
XLogP	0.30
TPSA	419.08 Å²
H-Bond Donors	11
H-Bond Acceptors	16
Rotatable Bonds	40
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.67
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide?

The IUPAC name of (2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide (CID 130400354) is (2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide.

What is the SMILES notation for (2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide?

The canonical SMILES for (2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide is CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)NCOC)C(=O)N[C@@H](CSCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1/C(N)=C/C(C)C)C(=O)NCC(N)=O)N(C)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12.

What is the InChIKey of (2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide?

The InChIKey is YDZQBVFQTHVXGR-NZDKDTPGSA-N. The full InChI is InChI=1S/C65H99N15O13S/c1-10-12-24-52(78(7)65(92)53(25-13-11-2)79(8)62(89)45(67)32-42-34-70-46-23-18-17-22-43(42)46)61(88)74-47(27-28-56(83)72-38-93-9)60(87)76-50(59(86)71-35-55(69)82)36-94-37-57(84)73-48(31-41-20-15-14-16-21-41)63(90)77(6)40(5)58(85)75-49(33-54(68)81)64(91)80-29-19-26-51(80)44(66)30-39(3)4/h14-18,20-23,30,34,39-40,45,47-53,70H,10-13,19,24-29,31-33,35-38,66-67H2,1-9H3,(H2,68,81)(H2,69,82)(H,71,86)(H,72,83)(H,73,84)(H,74,88)(H,75,85)(H,76,87)/b44-30-/t40-,45-,47-,48-,49-,50-,51-,52-,53-/m0/s1.

What are the key properties of (2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide?

Where does this data come from?

All data for (2S)-N-[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[(Z)-1-amino-3-methylbut-1-enyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-N'-(methoxymethyl)pentanediamide is sourced from PubChem (CID 130400354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).