(4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide

C73H120N18O9 — CID 11855973

IUPAC(4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide
SMILESCC(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@@H](CCCN=C(N)N)CCC(=O)N[C@H](CCC(=O)N[C@@H](CCCN=C(N)N)CCC(=O)N[C@H](CCC(N)=O)C(C)C)Cc1c[nH]c2ccccc12)C(C)C)Cc1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/C73H120N18O9/c1-46(2)59(84-49(7)92)29-37-68(97)85-52(16-12-13-39-74)23-32-66(95)89-56(43-51-45-83-63-22-11-9-20-58(51)63)27-36-71(100)91-61(48(5)6)30-38-69(98)87-53(17-14-40-80-72(76)77)24-33-67(96)88-55(42-50-44-82-62-21-10-8-19-57(50)62)26-35-65(94)86-54(18-15-41-81-73(78)79)25-34-70(99)90-60(47(3)4)28-31-64(75)93/h8-11,19-22,44-48,52-56,59-61,82-83H,12-18,23-43,74H2,1-7H3,(H2,75,93)(H,84,92)(H,85,97)(H,86,94)(H,87,98)(H,88,96)(H,89,95)(H,90,99)(H,91,100)(H4,76,77,80)(H4,78,79,81)/t52-,53-,54-,55+,56+,59+,60+,61+/m0/s1
InChIKeyDCPXUFRPUFJENC-RFJIEERPSA-N
MW1393.88 g/mol
LogP5.26
Rot. Bonds51

About (4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide

(4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide (PubChem CID 11855973) has the molecular formula C73H120N18O9 and a molecular weight of 1393.88 g/mol. Its IUPAC name is (4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide.

Molecular Properties

Compound Name(4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide
PubChem CID11855973
Molecular FormulaC73H120N18O9
Molecular Weight1393.88 g/mol
Exact Mass1392.95
IUPAC Name(4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide
SMILESCC(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@@H](CCCN=C(N)N)CCC(=O)N[C@H](CCC(=O)N[C@@H](CCCN=C(N)N)CCC(=O)N[C@H](CCC(N)=O)C(C)C)Cc1c[nH]c2ccccc12)C(C)C)Cc1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/C73H120N18O9/c1-46(2)59(84-49(7)92)29-37-68(97)85-52(16-12-13-39-74)23-32-66(95)89-56(43-51-45-83-63-22-11-9-20-58(51)63)27-36-71(100)91-61(48(5)6)30-38-69(98)87-53(17-14-40-80-72(76)77)24-33-67(96)88-55(42-50-44-82-62-21-10-8-19-57(50)62)26-35-65(94)86-54(18-15-41-81-73(78)79)25-34-70(99)90-60(47(3)4)28-31-64(75)93/h8-11,19-22,44-48,52-56,59-61,82-83H,12-18,23-43,74H2,1-7H3,(H2,75,93)(H,84,92)(H,85,97)(H,86,94)(H,87,98)(H,88,96)(H,89,95)(H,90,99)(H,91,100)(H4,76,77,80)(H4,78,79,81)/t52-,53-,54-,55+,56+,59+,60+,61+/m0/s1
InChIKeyDCPXUFRPUFJENC-RFJIEERPSA-N
XLogP5.26
TPSA462.29 Ų
H-Bond Donors16
H-Bond Acceptors12
Rotatable Bonds51
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001393.88
LogP ≤ 55.26
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1012

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 (4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide
CID 59584877
(4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide
CID 58709641
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10464066
2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 22651125
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 164946754
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]tetradecanamide
CID 90681138
(4R)-4-(butanoylamino)-N-[(2S)-5-[[(2R)-1-(1H-indol-3-yl)-5-[[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]amino]-5-oxopentan-2-yl]amino]-5-oxopentan-2-yl]-5-methylhexanamide;yttrium
CID 58709652
(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide
CID 175929859
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 175995773
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoic acid
CID 175923397
2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18302753
(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175767319

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide?
The IUPAC name of (4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide (CID 11855973) is (4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide.
What is the SMILES notation for (4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide?
The canonical SMILES for (4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide is CC(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@@H](CCCN=C(N)N)CCC(=O)N[C@H](CCC(=O)N[C@@H](CCCN=C(N)N)CCC(=O)N[C@H](CCC(N)=O)C(C)C)Cc1c[nH]c2ccccc12)C(C)C)Cc1c[nH]c2ccccc12)C(C)C.
What is the InChIKey of (4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide?
The InChIKey is DCPXUFRPUFJENC-RFJIEERPSA-N. The full InChI is InChI=1S/C73H120N18O9/c1-46(2)59(84-49(7)92)29-37-68(97)85-52(16-12-13-39-74)23-32-66(95)89-56(43-51-45-83-63-22-11-9-20-58(51)63)27-36-71(100)91-61(48(5)6)30-38-69(98)87-53(17-14-40-80-72(76)77)24-33-67(96)88-55(42-50-44-82-62-21-10-8-19-57(50)62)26-35-65(94)86-54(18-15-41-81-73(78)79)25-34-70(99)90-60(47(3)4)28-31-64(75)93/h8-11,19-22,44-48,52-56,59-61,82-83H,12-18,23-43,74H2,1-7H3,(H2,75,93)(H,84,92)(H,85,97)(H,86,94)(H,87,98)(H,88,96)(H,89,95)(H,90,99)(H,91,100)(H4,76,77,80)(H4,78,79,81)/t52-,53-,54-,55+,56+,59+,60+,61+/m0/s1.
What are the key properties of (4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide?
(4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide has a molecular weight of 1393.88 g/mol, XLogP of 5.26, 51 rotatable bonds, 16 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide is sourced from PubChem (CID 11855973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).