(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

C59H72N14O6 — CID 90681264

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC1=CC2Oc3cc(N)ccc3C(c3ccccc3)=C2C=C1)C(N)=O
InChIInChI=1S/C59H72N14O6/c60-26-10-8-19-46(54(63)74)70-57(77)49(29-36-33-67-44-17-6-4-15-40(36)44)73-58(78)50(30-37-34-68-45-18-7-5-16-41(37)45)72-56(76)48(20-9-11-27-61)71-55(75)47(21-12-28-66-59(64)65)69-39-23-25-43-52(32-39)79-51-31-38(62)22-24-42(51)53(43)35-13-2-1-3-14-35/h1-7,13-18,22-25,31-34,46-50,52,67-69H,8-12,19-21,26-30,60-62H2,(H2,63,74)(H,70,77)(H,71,75)(H,72,76)(H,73,78)(H4,64,65,66)/t46-,47-,48-,49-,50-,52?/m0/s1
InChIKeyGZMYWPGUKZPPKM-ZJWNLJTFSA-N
MW1073.32 g/mol
LogP3.43
Rot. Bonds28

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide (PubChem CID 90681264) has the molecular formula C59H72N14O6 and a molecular weight of 1073.32 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
PubChem CID90681264
Molecular FormulaC59H72N14O6
Molecular Weight1073.32 g/mol
Exact Mass1072.58
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC1=CC2Oc3cc(N)ccc3C(c3ccccc3)=C2C=C1)C(N)=O
InChIInChI=1S/C59H72N14O6/c60-26-10-8-19-46(54(63)74)70-57(77)49(29-36-33-67-44-17-6-4-15-40(36)44)73-58(78)50(30-37-34-68-45-18-7-5-16-41(37)45)72-56(76)48(20-9-11-27-61)71-55(75)47(21-12-28-66-59(64)65)69-39-23-25-43-52(32-39)79-51-31-38(62)22-24-42(51)53(43)35-13-2-1-3-14-35/h1-7,13-18,22-25,31-34,46-50,52,67-69H,8-12,19-21,26-30,60-62H2,(H2,63,74)(H,70,77)(H,71,75)(H,72,76)(H,73,78)(H4,64,65,66)/t46-,47-,48-,49-,50-,52?/m0/s1
InChIKeyGZMYWPGUKZPPKM-ZJWNLJTFSA-N
XLogP3.43
TPSA354.79 Ų
H-Bond Donors13
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.32
LogP ≤ 53.43
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
CID 53326989
(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
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
2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide
CID 74407852
(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 175737478
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide
CID 71348064
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 175811941
4-[[(2S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10260053
(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175767319
2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18302753
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10184805
2-[[2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18251232

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide (CID 90681264) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide is NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC1=CC2Oc3cc(N)ccc3C(c3ccccc3)=C2C=C1)C(N)=O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?
The InChIKey is GZMYWPGUKZPPKM-ZJWNLJTFSA-N. The full InChI is InChI=1S/C59H72N14O6/c60-26-10-8-19-46(54(63)74)70-57(77)49(29-36-33-67-44-17-6-4-15-40(36)44)73-58(78)50(30-37-34-68-45-18-7-5-16-41(37)45)72-56(76)48(20-9-11-27-61)71-55(75)47(21-12-28-66-59(64)65)69-39-23-25-43-52(32-39)79-51-31-38(62)22-24-42(51)53(43)35-13-2-1-3-14-35/h1-7,13-18,22-25,31-34,46-50,52,67-69H,8-12,19-21,26-30,60-62H2,(H2,63,74)(H,70,77)(H,71,75)(H,72,76)(H,73,78)(H4,64,65,66)/t46-,47-,48-,49-,50-,52?/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide has a molecular weight of 1073.32 g/mol, XLogP of 3.43, 28 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(6-amino-9-phenyl-4aH-xanthen-3-yl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide is sourced from PubChem (CID 90681264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).