(2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide

C82H122N28O14 — CID 73347134

IUPAC(2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide
SMILESCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C82H122N28O14/c1-3-15-57(71(117)103-61(25-13-37-97-81(91)92)75(121)107-63(67(85)113)39-45-27-31-49(111)32-28-45)101-73(119)59(23-11-35-95-79(87)88)105-77(123)65(41-47-43-99-55-21-9-5-17-51(47)55)109-69(115)53(83)19-7-8-20-54(84)70(116)110-66(42-48-44-100-56-22-10-6-18-52(48)56)78(124)106-60(24-12-36-96-80(89)90)74(120)102-58(16-4-2)72(118)104-62(26-14-38-98-82(93)94)76(122)108-64(68(86)114)40-46-29-33-50(112)34-30-46/h5-6,9-10,17-18,21-22,27-34,43-44,53-54,57-66,99-100,111-112H,3-4,7-8,11-16,19-20,23-26,35-42,83-84H2,1-2H3,(H2,85,113)(H2,86,114)(H,101,119)(H,102,120)(H,103,117)(H,104,118)(H,105,123)(H,106,124)(H,107,121)(H,108,122)(H,109,115)(H,110,116)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t53-,54-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
InChIKeyOWXAFDOATMPIJT-ITDOKHEHSA-N
MW1724.06 g/mol
LogP-3.82
Rot. Bonds55

About (2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide

(2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide (PubChem CID 73347134) has the molecular formula C82H122N28O14 and a molecular weight of 1724.06 g/mol. Its IUPAC name is (2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide.

Molecular Properties

Compound Name(2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide
PubChem CID73347134
Molecular FormulaC82H122N28O14
Molecular Weight1724.06 g/mol
Exact Mass1722.97
IUPAC Name(2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide
SMILESCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C82H122N28O14/c1-3-15-57(71(117)103-61(25-13-37-97-81(91)92)75(121)107-63(67(85)113)39-45-27-31-49(111)32-28-45)101-73(119)59(23-11-35-95-79(87)88)105-77(123)65(41-47-43-99-55-21-9-5-17-51(47)55)109-69(115)53(83)19-7-8-20-54(84)70(116)110-66(42-48-44-100-56-22-10-6-18-52(48)56)78(124)106-60(24-12-36-96-80(89)90)74(120)102-58(16-4-2)72(118)104-62(26-14-38-98-82(93)94)76(122)108-64(68(86)114)40-46-29-33-50(112)34-30-46/h5-6,9-10,17-18,21-22,27-34,43-44,53-54,57-66,99-100,111-112H,3-4,7-8,11-16,19-20,23-26,35-42,83-84H2,1-2H3,(H2,85,113)(H2,86,114)(H,101,119)(H,102,120)(H,103,117)(H,104,118)(H,105,123)(H,106,124)(H,107,121)(H,108,122)(H,109,115)(H,110,116)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t53-,54-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
InChIKeyOWXAFDOATMPIJT-ITDOKHEHSA-N
XLogP-3.82
TPSA758.86 Ų
H-Bond Donors26
H-Bond Acceptors20
Rotatable Bonds55
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001724.06
LogP ≤ 5-3.82
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1020

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,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide?
The IUPAC name of (2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide (CID 73347134) is (2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide.
What is the SMILES notation for (2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide?
The canonical SMILES for (2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide is CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of (2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide?
The InChIKey is OWXAFDOATMPIJT-ITDOKHEHSA-N. The full InChI is InChI=1S/C82H122N28O14/c1-3-15-57(71(117)103-61(25-13-37-97-81(91)92)75(121)107-63(67(85)113)39-45-27-31-49(111)32-28-45)101-73(119)59(23-11-35-95-79(87)88)105-77(123)65(41-47-43-99-55-21-9-5-17-51(47)55)109-69(115)53(83)19-7-8-20-54(84)70(116)110-66(42-48-44-100-56-22-10-6-18-52(48)56)78(124)106-60(24-12-36-96-80(89)90)74(120)102-58(16-4-2)72(118)104-62(26-14-38-98-82(93)94)76(122)108-64(68(86)114)40-46-29-33-50(112)34-30-46/h5-6,9-10,17-18,21-22,27-34,43-44,53-54,57-66,99-100,111-112H,3-4,7-8,11-16,19-20,23-26,35-42,83-84H2,1-2H3,(H2,85,113)(H2,86,114)(H,101,119)(H,102,120)(H,103,117)(H,104,118)(H,105,123)(H,106,124)(H,107,121)(H,108,122)(H,109,115)(H,110,116)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t53-,54-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1.
What are the key properties of (2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide?
(2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide has a molecular weight of 1724.06 g/mol, XLogP of -3.82, 55 rotatable bonds, 26 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-2,7-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide is sourced from PubChem (CID 73347134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).