(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide

C27H46N8O5 — CID 24971350

IUPAC(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide
SMILESCOc1cccc(CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N)c1
InChIInChI=1S/C27H46N8O5/c1-40-21-10-6-8-19(16-21)17-24(37)34-22(11-2-4-13-28)26(39)35-23(12-3-5-14-29)25(38)33-20(18-36)9-7-15-32-27(30)31/h6,8,10,16,18,20,22-23H,2-5,7,9,11-15,17,28-29H2,1H3,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t20-,22-,23-/m0/s1
InChIKeyUSVVPXARINGNQU-PMVMPFDFSA-N
MW562.72 g/mol
LogP-0.80
Rot. Bonds21

About (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide

(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide (PubChem CID 24971350) has the molecular formula C27H46N8O5 and a molecular weight of 562.72 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide
PubChem CID24971350
Molecular FormulaC27H46N8O5
Molecular Weight562.72 g/mol
Exact Mass562.36
IUPAC Name(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide
SMILESCOc1cccc(CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N)c1
InChIInChI=1S/C27H46N8O5/c1-40-21-10-6-8-19(16-21)17-24(37)34-22(11-2-4-13-28)26(39)35-23(12-3-5-14-29)25(38)33-20(18-36)9-7-15-32-27(30)31/h6,8,10,16,18,20,22-23H,2-5,7,9,11-15,17,28-29H2,1H3,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t20-,22-,23-/m0/s1
InChIKeyUSVVPXARINGNQU-PMVMPFDFSA-N
XLogP-0.80
TPSA230.04 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 5-0.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide with MolForge

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Related Compounds

(6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 155097042
Dyn A(H-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-Arg-Pro-Lys)-NH2
CID 44369919
2-(3-methoxyphenyl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide
CID 2101221
isovaleryl-Tyr(Me)-Val-DL-Tyr(Me)-al
CID 44390973
Ac-Nle-Glu(1)-Orn-D-Tyr(Me)-Arg-Dab(1)-NH2
CID 70660654
(2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pentyl]-2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanamido]hexanamide
CID 24971349
H-Ser-Tyr(Me)-Leu-Leu-Arg-NH2
CID 10818136
(2S)-N-[(2S)-1-[butyl(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-4-methylpentanamide
CID 44299838
(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(7-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide
CID 44569064
(2R)-2-[[amino-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
CID 90285932
(2R)-2-[[amino-[[2-(3-methoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide
CID 90294689
H-Ser-Leu-Ile-Gly-Arg-Phe(3-OMe)-Ile-NH2
CID 44433892

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide (CID 24971350) is (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide is COc1cccc(CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N)c1.
What is the InChIKey of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide?
The InChIKey is USVVPXARINGNQU-PMVMPFDFSA-N. The full InChI is InChI=1S/C27H46N8O5/c1-40-21-10-6-8-19(16-21)17-24(37)34-22(11-2-4-13-28)26(39)35-23(12-3-5-14-29)25(38)33-20(18-36)9-7-15-32-27(30)31/h6,8,10,16,18,20,22-23H,2-5,7,9,11-15,17,28-29H2,1H3,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t20-,22-,23-/m0/s1.
What are the key properties of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide?
(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide has a molecular weight of 562.72 g/mol, XLogP of -0.80, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]hexanamide is sourced from PubChem (CID 24971350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).