(2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide

C63H101N15O14 — CID 149360803

About (2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide

(2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide (PubChem CID 149360803) has the molecular formula C63H101N15O14 and a molecular weight of 1292.59 g/mol. Its IUPAC name is (2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide
• PubChem CID: 149360803
• Molecular Formula: C63H101N15O14
• Molecular Weight: 1292.59 g/mol
• Exact Mass: 1291.77
• IUPAC Name: (2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCN=C(N)N)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC
• InChI: InChI=1S/C63H101N15O14/c1-11-33(5)47(74-53(82)42(65)30-39-23-25-41(26-24-39)40-20-16-15-17-21-40)58(87)72-45(31-79)56(85)71-44(27-29-68-63(66)67)55(84)75-49(35(7)13-3)60(89)76-48(34(6)12-2)59(88)73-46(32-80)57(86)78-51-38(10)92-62(91)50(36(8)14-4)77-54(83)43(22-18-19-28-64)70-52(81)37(9)69-61(51)90/h15-17,20-21,23-26,33-38,42-51,79-80H,11-14,18-19,22,27-32,64-65H2,1-10H3,(H,69,90)(H,70,81)(H,71,85)(H,72,87)(H,73,88)(H,74,82)(H,75,84)(H,76,89)(H,77,83)(H,78,86)(H4,66,67,68)/t33-,34-,35-,36-,37-,38-,42+,43-,44+,45-,46-,47-,48-,49+,50-,51+/m0/s1
• InChIKey: YHWGJRSDSUXNFV-PCWZFHPASA-N
• XLogP: -2.00
• TPSA: 474.20 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.59
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	16
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'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide?

The IUPAC name of (2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide (CID 149360803) is (2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide.

What is the SMILES notation for (2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide?

The canonical SMILES for (2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCN=C(N)N)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC.

What is the InChIKey of (2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide?

The InChIKey is YHWGJRSDSUXNFV-PCWZFHPASA-N. The full InChI is InChI=1S/C63H101N15O14/c1-11-33(5)47(74-53(82)42(65)30-39-23-25-41(26-24-39)40-20-16-15-17-21-40)58(87)72-45(31-79)56(85)71-44(27-29-68-63(66)67)55(84)75-49(35(7)13-3)60(89)76-48(34(6)12-2)59(88)73-46(32-80)57(86)78-51-38(10)92-62(91)50(36(8)14-4)77-54(83)43(22-18-19-28-64)70-52(81)37(9)69-61(51)90/h15-17,20-21,23-26,33-38,42-51,79-80H,11-14,18-19,22,27-32,64-65H2,1-10H3,(H,69,90)(H,70,81)(H,71,85)(H,72,87)(H,73,88)(H,74,82)(H,75,84)(H,76,89)(H,77,83)(H,78,86)(H4,66,67,68)/t33-,34-,35-,36-,37-,38-,42+,43-,44+,45-,46-,47-,48-,49+,50-,51+/m0/s1.

What are the key properties of (2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide?

(2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide has a molecular weight of 1292.59 g/mol, XLogP of -2.00, 34 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 149360803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).