(2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[(2S)-4-amino-2-(4-pyren-2-ylbutanoylamino)butanoyl]amino]-3-hydroxybutanamide

C₆₄H₉₈N₁₆O₁₃ — CID 46883565

About (2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[(2S)-4-amino-2-(4-pyren-2-ylbutanoylamino)butanoyl]amino]-3-hydroxybutanamide

(2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[(2S)-4-amino-2-(4-pyren-2-ylbutanoylamino)butanoyl]amino]-3-hydroxybutanamide (PubChem CID 46883565) has the molecular formula C₆₄H₉₈N₁₆O₁₃ and a molecular weight of 1299.59 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[(2S)-4-amino-2-(4-pyren-2-ylbutanoylamino)butanoyl]amino]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[(2S)-4-amino-2-(4-pyren-2-ylbutanoylamino)butanoyl]amino]-3-hydroxybutanamide
• PubChem CID: 46883565
• Molecular Formula: C₆₄H₉₈N₁₆O₁₃
• Molecular Weight: 1299.59 g/mol
• Exact Mass: 1298.75
• IUPAC Name: (2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[(2S)-4-amino-2-(4-pyren-2-ylbutanoylamino)butanoyl]amino]-3-hydroxybutanamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCc2cc3ccc4cccc5ccc(c2)c3c45)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C64H98N16O13/c1-33(2)29-48-61(90)74-43(18-24-66)55(84)73-46(21-27-69)60(89)79-53(35(5)81)63(92)70-28-22-47(58(87)72-44(19-25-67)57(86)77-49(30-34(3)4)62(91)78-48)75-56(85)45(20-26-68)76-64(93)54(36(6)82)80-59(88)42(17-23-65)71-50(83)12-7-9-37-31-40-15-13-38-10-8-11-39-14-16-41(32-37)52(40)51(38)39/h8,10-11,13-16,31-36,42-49,53-54,81-82H,7,9,12,17-30,65-69H2,1-6H3,(H,70,92)(H,71,83)(H,72,87)(H,73,84)(H,74,90)(H,75,85)(H,76,93)(H,77,86)(H,78,91)(H,79,89)(H,80,88)/t35-,36-,42+,43+,44+,45+,46+,47+,48+,49-,53+,54+/m1/s1
• InChIKey: ZXOMCXPEJPXVRS-BRPWYCKPSA-N
• XLogP: -3.13
• TPSA: 490.66 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.59
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[(2S)-4-amino-2-(4-pyren-2-ylbutanoylamino)butanoyl]amino]-3-hydroxybutanamide?

The IUPAC name of (2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[(2S)-4-amino-2-(4-pyren-2-ylbutanoylamino)butanoyl]amino]-3-hydroxybutanamide (CID 46883565) is (2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[(2S)-4-amino-2-(4-pyren-2-ylbutanoylamino)butanoyl]amino]-3-hydroxybutanamide.

What is the SMILES notation for (2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[(2S)-4-amino-2-(4-pyren-2-ylbutanoylamino)butanoyl]amino]-3-hydroxybutanamide?

The canonical SMILES for (2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[(2S)-4-amino-2-(4-pyren-2-ylbutanoylamino)butanoyl]amino]-3-hydroxybutanamide is CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCc2cc3ccc4cccc5ccc(c2)c3c45)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of (2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[(2S)-4-amino-2-(4-pyren-2-ylbutanoylamino)butanoyl]amino]-3-hydroxybutanamide?

The InChIKey is ZXOMCXPEJPXVRS-BRPWYCKPSA-N. The full InChI is InChI=1S/C64H98N16O13/c1-33(2)29-48-61(90)74-43(18-24-66)55(84)73-46(21-27-69)60(89)79-53(35(5)81)63(92)70-28-22-47(58(87)72-44(19-25-67)57(86)77-49(30-34(3)4)62(91)78-48)75-56(85)45(20-26-68)76-64(93)54(36(6)82)80-59(88)42(17-23-65)71-50(83)12-7-9-37-31-40-15-13-38-10-8-11-39-14-16-41(32-37)52(40)51(38)39/h8,10-11,13-16,31-36,42-49,53-54,81-82H,7,9,12,17-30,65-69H2,1-6H3,(H,70,92)(H,71,83)(H,72,87)(H,73,84)(H,74,90)(H,75,85)(H,76,93)(H,77,86)(H,78,91)(H,79,89)(H,80,88)/t35-,36-,42+,43+,44+,45+,46+,47+,48+,49-,53+,54+/m1/s1.

What are the key properties of (2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[(2S)-4-amino-2-(4-pyren-2-ylbutanoylamino)butanoyl]amino]-3-hydroxybutanamide?

(2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[(2S)-4-amino-2-(4-pyren-2-ylbutanoylamino)butanoyl]amino]-3-hydroxybutanamide has a molecular weight of 1299.59 g/mol, XLogP of -3.13, 27 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[(2S)-4-amino-2-(4-pyren-2-ylbutanoylamino)butanoyl]amino]-3-hydroxybutanamide is sourced from PubChem (CID 46883565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46883565 — identifiers, structure, computed properties (public domain)

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