(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide — IUPAC name, SMILES, InChIKey & properties

Name: (2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide

(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide (PubChem CID 162201910) has the molecular formula C57H93N13O15 and a molecular weight of 1200.45 g/mol. Its IUPAC name is (2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide.

Molecular Properties

Compound Name	(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide
PubChem CID	162201910
Molecular Formula	C57H93N13O15
Molecular Weight	1200.45 g/mol
Exact Mass	1199.69
IUPAC Name	(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide
SMILES	CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](C)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC
InChI	InChI=1S/C57H93N13O15/c1-12-29(4)44(55(82)66-41(28-72)54(81)70-47-34(9)85-57(84)46(31(6)14-3)69-50(77)37(21-18-24-61-35(10)58)63-48(75)32(7)25-42(47)73)68-56(83)45(30(5)13-2)67-51(78)38(22-23-43(59)74)64-53(80)40(27-71)65-49(76)33(8)62-52(79)39(60-11)26-36-19-16-15-17-20-36/h15-17,19-20,29-34,37-41,44-47,60,71-72H,12-14,18,21-28H2,1-11H3,(H2,58,61)(H2,59,74)(H,62,79)(H,63,75)(H,64,80)(H,65,76)(H,66,82)(H,67,78)(H,68,83)(H,69,77)(H,70,81)/t29-,30+,31-,32+,33-,34-,37-,38+,39+,40-,41-,44-,45+,46-,47+/m0/s1
InChIKey	AGTSIONTHJSPKX-GHNRKCBCSA-N
XLogP	-2.71
TPSA	439.23 Å²
H-Bond Donors	14
H-Bond Acceptors	17
Rotatable Bonds	32
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.45
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

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 (2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide?

The IUPAC name of (2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide (CID 162201910) is (2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide.

What is the SMILES notation for (2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide?

The canonical SMILES for (2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide is CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](C)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC.

What is the InChIKey of (2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide?

The InChIKey is AGTSIONTHJSPKX-GHNRKCBCSA-N. The full InChI is InChI=1S/C57H93N13O15/c1-12-29(4)44(55(82)66-41(28-72)54(81)70-47-34(9)85-57(84)46(31(6)14-3)69-50(77)37(21-18-24-61-35(10)58)63-48(75)32(7)25-42(47)73)68-56(83)45(30(5)13-2)67-51(78)38(22-23-43(59)74)64-53(80)40(27-71)65-49(76)33(8)62-52(79)39(60-11)26-36-19-16-15-17-20-36/h15-17,19-20,29-34,37-41,44-47,60,71-72H,12-14,18,21-28H2,1-11H3,(H2,58,61)(H2,59,74)(H,62,79)(H,63,75)(H,64,80)(H,65,76)(H,66,82)(H,67,78)(H,68,83)(H,69,77)(H,70,81)/t29-,30+,31-,32+,33-,34-,37-,38+,39+,40-,41-,44-,45+,46-,47+/m0/s1.

What are the key properties of (2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide?

Where does this data come from?

All data for (2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 162201910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).